Chemical ID: 3990480

c1cc(c(cc1S(=O)(=O)NC23CC4CC(C2)CC(C4)C3)C(=O)O)Cl
Chemical ID:
3990480
Name [?]:
5-(1-adamantylsulfamoyl)-2-chloro-benzoic acid
SMILES [?]:
c1cc(c(cc1S(=O)(=O)NC23CC4CC(C2)CC(C4)C3)C(=O)O)Cl
InChi [?]:
InChI=1/C17H20ClNO4S/c18-15-2-1-13(6-14(15)16(20)21)24(22,23)19-17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12,19H,3-5,7-9H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,14,17,19,5,16,12,20,15,13,18,6,4,3,21,11,24,10,22,23,8,9,7/E:(3,4,5)(7,8,9)(10,11,12)(20,21)(22,23)/CRV:24.6/rA:24nCCCCCCSOONCCCCCCCCCCCOOCl/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s10;s11;s12;s13;s14;s11s15;s15;s17;s13s18;s11s18;s4;d21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H20ClNO4S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.63301
Area:497.127
Solvation:-2.79515
Coulombic:-39.7153
Bond Count [?]
All:27
Single:21
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:369.864
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.99
LogP (Chemaxon):2.68

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue