ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4390231

CC(=O)Nc1ccc(cc1)S(=O)(=O)Oc2cc(ccc2OC)C=C3C(=O)NC(=S)NC3=O

Chemical ID:

4390231

Name [?]:

N-[4-[5-[(4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-2-methoxy-phenoxy]sulfonylphenyl]acetamide

SMILES [?]:

CC(=O)Nc1ccc(cc1)S(=O)(=O)Oc2cc(ccc2OC)C=C3C(=O)NC(=S)NC3=O

InChi [?]:

InChI=1/C20H17N3O7S2/c1-11(24)21-13-4-6-14(7-5-13)32(27,28)30-17-10-12(3-8-16(17)29-2)9-15-18(25)22-20(31)23-19(15)26/h3-10H,1-2H3,(H,21,24)(H2,22,23,25,26,31)

InChi Info:

AuxInfo=1/1/N:1,22,18,6,10,7,9,19,23,16,2,17,5,8,24,20,15,25,31,28,4,27,30,3,26,32,12,13,21,14,29,11/E:(4,5)(6,7)(18,19)(22,23)(25,26)(27,28)/CRV:32.6/rA:32nCCONCCCCCCSOOOCCCCCCOCCCCONCSNCO/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;d16;s17;d18;d15s19;s20;s21;s17;d23;s24;d25;s25;s27;d28;s28;s24s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇N₃O₇S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.4013
Area:	649.334
Solvation:	-6.83205
Coulombic:	-75.5078

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	475.497
H-Bond Donors:	3
H-Bond Acceptors:	10
XLogP:	0.81
LogP (Chemaxon):	1.71

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value