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Chemical ID: 4758577

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)S(=O)(=O)N)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

4758577

Name [?]:

2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)S(=O)(=O)N)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H18N6O5S2/c1-2-23-17(12-4-3-5-14(10-12)24(26)27)21-22-18(23)30-11-16(25)20-13-6-8-15(9-7-13)31(19,28)29/h3-10H,2,11H2,1H3,(H,20,25)(H2,19,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,25,24,26,14,18,15,17,28,9,23,13,27,16,10,4,7,22,12,5,6,3,29,11,30,31,20,21,8,19/E:(6,7)(8,9)(26,27)(28,29)/CRV:24.5,31.6/rA:31nCCNCNNCSCCONCCCCCCSOONCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;d19;s19;s4;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₆O₅S₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.27136
Area:	685.011
Solvation:	-9.85392
Coulombic:	-59.0247

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	462.505
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.18
LogP (Chemaxon):	2.23

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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