ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6166975

c1cc(n(c1)c2ccc(cc2)S(=O)(=O)N)C=C3C(=O)NN(C3=O)c4ccc(cc4)F

Chemical ID:

6166975

Name [?]:

4-[2-[[1-(4-fluorophenyl)-3,5-dioxo-pyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide

SMILES [?]:

c1cc(n(c1)c2ccc(cc2)S(=O)(=O)N)C=C3C(=O)NN(C3=O)c4ccc(cc4)F

InChi [?]:

InChI=1/C20H15FN4O4S/c21-13-3-5-15(6-4-13)25-20(27)18(19(26)23-25)12-16-2-1-11-24(16)14-7-9-17(10-8-14)30(22,28)29/h1-12H,(H,23,26)(H2,22,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,26,28,25,29,7,11,8,10,5,16,27,6,24,3,9,17,18,22,30,15,20,4,21,19,23,13,14,12/E:(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:30.6/rA:30nCCCNCCCCCCCSOONCCCONNCOCCCCCCF/rB:s1;d2;s3;d1s4;s4;s6;d7;s8;d9;d6s10;s9;d12;d12;s12;s3;w16;s17;d18;s18;s20;s17s21;d22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₅FN₄O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.50903
Area:	583.908
Solvation:	-5.08867
Coulombic:	-56.8683

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	426.422
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	1.95
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