ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6493655

Cc1ccc(cc1)S(=O)(=O)N=c2n(c(cs2)c3ccc(cc3)[N+](=O)[O-])CC=C

Chemical ID:

6493655

Name [?]:

N-[3-allyl-4-(4-nitrophenyl)-thiazol-2-ylidene]-4-methyl-benzenesulfonamide

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N=c2n(c(cs2)c3ccc(cc3)[N+](=O)[O-])CC=C

InChi [?]:

InChI=1/C19H17N3O4S2/c1-3-12-21-18(15-6-8-16(9-7-15)22(23)24)13-27-19(21)20-28(25,26)17-10-4-14(2)5-11-17/h3-11,13H,1,12H2,2H3

InChi Info:

AuxInfo=1/0/N:28,1,27,3,7,18,22,19,21,4,6,26,15,2,17,20,5,14,12,11,13,23,24,25,9,10,16,8/E:(4,5)(6,7)(8,9)(10,11)(23,24)(25,26)/CRV:22.5,28.6/rA:28nCCCCCCCSOONCNCCSCCCCCCN+OO-CCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;w11;s12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s20;d23;s23;s13;s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇N₃O₄S₂
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.48329
Area:	593.926
Solvation:	-7.36486
Coulombic:	-29.547

Bond Count [?]

All:	30
Single:	18
Double:	12
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	415.488
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.34
LogP (Chemaxon):	5.44

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