N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide

C21H23BrN4O3S — CID 46492749

IUPACN-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN4O3S/c1-25(30(28,29)17-10-8-16(22)9-11-17)14-20(27)26-12-4-5-15(13-26)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,23,24)
InChIKeyFLHFIXQPLBPXJY-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.35
Rot. Bonds5

About N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide

N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide (PubChem CID 46492749) has the molecular formula C21H23BrN4O3S and a molecular weight of 491.41 g/mol. Its IUPAC name is N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide
PubChem CID46492749
Molecular FormulaC21H23BrN4O3S
Molecular Weight491.41 g/mol
Exact Mass490.07
IUPAC NameN-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN4O3S/c1-25(30(28,29)17-10-8-16(22)9-11-17)14-20(27)26-12-4-5-15(13-26)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,23,24)
InChIKeyFLHFIXQPLBPXJY-UHFFFAOYSA-N
XLogP3.35
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 95891885
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 55483571
4-bromo-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 71857995
4-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 90505752
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone
CID 55855920
methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 94179831
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 55497026
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 51725949
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 46684083

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide (CID 46492749) is N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide is CN(CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide?
The InChIKey is FLHFIXQPLBPXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3S/c1-25(30(28,29)17-10-8-16(22)9-11-17)14-20(27)26-12-4-5-15(13-26)21-23-18-6-2-3-7-19(18)24-21/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,23,24).
What are the key properties of N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide?
N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide has a molecular weight of 491.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide is sourced from PubChem (CID 46492749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).