Chemical ID: 5889935

CC1CCN(CC1)c2ccc(cc2C(=O)NCC(C)C)NS(=O)(=O)c3ccc(cc3)Br
Chemical ID:
5889935
Name [?]:
5-(4-bromophenyl)sulfonylamino-N-isobutyl-2-(4-methyl-1-piperidyl)-benzamide
SMILES [?]:
CC1CCN(CC1)c2ccc(cc2C(=O)NCC(C)C)NS(=O)(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C23H30BrN3O3S/c1-16(2)15-25-23(28)21-14-19(6-9-22(21)27-12-10-17(3)11-13-27)26-31(29,30)20-7-4-18(24)5-8-20/h4-9,14,16-17,26H,10-13,15H2,1-3H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:19,20,1,27,29,10,26,30,9,3,7,4,6,12,17,18,2,28,11,25,13,8,14,31,16,21,5,15,23,24,22/E:(1,2)(4,5)(7,8)(10,11)(12,13)(29,30)/CRV:31.6/rA:31nCCCCNCCCCCCCCCONCCCCNSOOCCCCCCBr/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;s17;s18;s18;s11;s21;d22;d22;s22;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H30BrN3O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.495
Area:689.937
Solvation:-3.7534
Coulombic:-40.5261
Bond Count [?]
All:33
Single:24
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:508.473
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:5.58
LogP (Chemaxon):4.83

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Descriptor Annotations

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