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Chemical ID: 5555372

CN(C)S(=O)(=O)c1cccc(c1)NC(=O)CSc2nnc(n2c3ccccc3)C4CC4

Chemical ID:

5555372

Name [?]:

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]-acetamide

SMILES [?]:

CN(C)S(=O)(=O)c1cccc(c1)NC(=O)CSc2nnc(n2c3ccccc3)C4CC4

InChi [?]:

InChI=1/C21H23N5O3S2/c1-25(2)31(28,29)18-10-6-7-16(13-18)22-19(27)14-30-21-24-23-20(15-11-12-15)26(21)17-8-4-3-5-9-17/h3-10,13,15H,11-12,14H2,1-2H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,3,26,25,27,9,10,24,28,8,30,31,12,16,29,11,23,7,14,21,18,13,20,19,2,22,15,5,6,17,4/E:(1,2)(4,5)(8,9)(11,12)(28,29)/CRV:31.6/rA:31nCNCSOOCCCCCCNCOCSCNNCNCCCCCCCCC/rB:s1;s2;s2;d4;d4;s4;s7;d8;s9;d10;d7s11;s11;s13;d14;s14;s16;s17;d18;s19;d20;s18s21;s22;s23;d24;s25;d26;d23s27;s21;s29;s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₅O₃S₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2817
Area:	691.798
Solvation:	-4.01327
Coulombic:	-39.0854

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	457.571
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.67
LogP (Chemaxon):	2.51

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

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Chemical Mix	Source	External ID	Descriptor	Value