4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide

C21H23BrN2O4S — CID 31827988

IUPAC4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3cc(S(N)(=O)=O)ccc3Br)CC2)c(C)c1
InChIInChI=1S/C21H23BrN2O4S/c1-13-3-5-17(14(2)11-13)20(25)15-7-9-24(10-8-15)21(26)18-12-16(29(23,27)28)4-6-19(18)22/h3-6,11-12,15H,7-10H2,1-2H3,(H2,23,27,28)
InChIKeyCAQFMMSACNGBNN-UHFFFAOYSA-N
MW479.40 g/mol
LogP3.45
Rot. Bonds4

About 4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide

4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 31827988) has the molecular formula C21H23BrN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is 4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide
PubChem CID31827988
Molecular FormulaC21H23BrN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.06
IUPAC Name4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3cc(S(N)(=O)=O)ccc3Br)CC2)c(C)c1
InChIInChI=1S/C21H23BrN2O4S/c1-13-3-5-17(14(2)11-13)20(25)15-7-9-24(10-8-15)21(26)18-12-16(29(23,27)28)4-6-19(18)22/h3-6,11-12,15H,7-10H2,1-2H3,(H2,23,27,28)
InChIKeyCAQFMMSACNGBNN-UHFFFAOYSA-N
XLogP3.45
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 60729832
4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 62732706
1-(2-bromo-5-methylbenzoyl)piperidine-4-carboxamide
CID 80948959
4-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]piperidine-1-sulfonamide
CID 32601136
1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]ethanone
CID 82121250
4-bromo-3-(4,4-dimethylpiperidine-1-carbonyl)benzenesulfonamide
CID 62922553
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide
CID 9295119
(2,4-dimethylphenyl)-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 31826968
[1-(benzenesulfonyl)piperidin-4-yl]-(2,4-dimethylphenyl)methanone
CID 34162008
4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 126768787
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
1-(2,4-dimethylbenzoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 84546564

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide (CID 31827988) is 4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide is Cc1ccc(C(=O)C2CCN(C(=O)c3cc(S(N)(=O)=O)ccc3Br)CC2)c(C)c1.
What is the InChIKey of 4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is CAQFMMSACNGBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4S/c1-13-3-5-17(14(2)11-13)20(25)15-7-9-24(10-8-15)21(26)18-12-16(29(23,27)28)4-6-19(18)22/h3-6,11-12,15H,7-10H2,1-2H3,(H2,23,27,28).
What are the key properties of 4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide?
4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 479.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 31827988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).