Chemical ID: 5663351

CCN(CC)S(=O)(=O)c1cccc(c1)c2nnc(n2N)SC(C)C(=O)NC(=O)N
Chemical ID:
5663351
Name [?]:
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-propanamide
SMILES [?]:
CCN(CC)S(=O)(=O)c1cccc(c1)c2nnc(n2N)SC(C)C(=O)NC(=O)N
InChi [?]:
InChI=1/C16H23N7O4S2/c1-4-22(5-2)29(26,27)12-8-6-7-11(9-12)13-20-21-16(23(13)18)28-10(3)14(24)19-15(17)25/h6-10H,4-5,18H2,1-3H3,(H3,17,19,24,25)
InChi Info:
AuxInfo=1/1/N:1,5,23,2,4,11,12,10,14,22,13,9,15,24,27,18,29,20,26,16,17,3,19,25,28,7,8,21,6/E:(1,2)(4,5)(26,27)/CRV:29.6/rA:29cCCNCCSOOCCCCCCCNNCNNSCCCONCON/rB:s1;s2;s3;s4;s3;d6;d6;s6;s9;d10;s11;d12;d9s13;s13;d15;s16;d17;s15s18;s19;s18;s21;s22;s22;d24;s24;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H23N7O4S2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:10.1589
Area:649.157
Solvation:-6.07005
Coulombic:-74.469
Bond Count [?]
All:30
Single:21
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:441.531
H-Bond Donors:5
H-Bond Acceptors:8
XLogP:0.82
LogP (Chemaxon):0.18

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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