Chemical ID: 5403781

c1cc(cc(c1)S(=O)(=O)NC23CC4CC(C2)CC(C4)C3)C(=O)O
Chemical ID:
5403781
Name [?]:
3-(1-adamantylsulfamoyl)benzoic acid
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)NC23CC4CC(C2)CC(C4)C3)C(=O)O
InChi [?]:
InChI=1/C17H21NO4S/c19-16(20)14-2-1-3-15(7-14)23(21,22)18-17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13,18H,4-6,8-10H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,17,19,4,16,12,20,15,13,18,3,5,21,11,10,22,23,8,9,7/E:(4,5,6)(8,9,10)(11,12,13)(19,20)(21,22)/CRV:23.6/rA:23nCCCCCCSOONCCCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;s13;s14;s11s15;s15;s17;s13s18;s11s18;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H21NO4S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.31024
Area:474.112
Solvation:-2.54255
Coulombic:-40.5969
Bond Count [?]
All:26
Single:20
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:335.419
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.36
LogP (Chemaxon):2.16

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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