6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

C21H26BrN3O3S — CID 166341369

IUPAC6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26BrN3O3S/c1-13(14-7-9-15(10-8-14)21(2,3)4)23-29(27,28)19-12-18-17(11-16(19)22)24(5)20(26)25(18)6/h7-13,23H,1-6H3/t13-/m0/s1
InChIKeyIRGWXXCIDKSORL-ZDUSSCGKSA-N
MW480.43 g/mol
LogP3.98
Rot. Bonds4

About 6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 166341369) has the molecular formula C21H26BrN3O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is 6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID166341369
Molecular FormulaC21H26BrN3O3S
Molecular Weight480.43 g/mol
Exact Mass479.09
IUPAC Name6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26BrN3O3S/c1-13(14-7-9-15(10-8-14)21(2,3)4)23-29(27,28)19-12-18-17(11-16(19)22)24(5)20(26)25(18)6/h7-13,23H,1-6H3/t13-/m0/s1
InChIKeyIRGWXXCIDKSORL-ZDUSSCGKSA-N
XLogP3.98
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[1-(4-tert-butylphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 133199241
2-bromo-N-[1-(4-bromophenyl)ethyl]-4-methylbenzenesulfonamide
CID 60732136
6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonyl fluoride
CID 165459709
N-[1-(4-tert-butylphenyl)ethyl]-2,4-difluorobenzenesulfonamide
CID 22772322
2-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 107868985
2-bromo-4,5-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 55386981
N-(2-aminoethyl)-6-bromo-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
CID 119960089
2-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]benzenesulfonamide
CID 26944075
2,5-dibromo-4-methyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 107864152
6-bromo-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 166341405
4-amino-2-bromo-N-[1-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 61105575
4-tert-butyl-N-[(1S)-1-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 40744824

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of 6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (CID 166341369) is 6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for 6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for 6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is C[C@H](NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is IRGWXXCIDKSORL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26BrN3O3S/c1-13(14-7-9-15(10-8-14)21(2,3)4)23-29(27,28)19-12-18-17(11-16(19)22)24(5)20(26)25(18)6/h7-13,23H,1-6H3/t13-/m0/s1.
What are the key properties of 6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 480.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 166341369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).