4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide

C29H33BrClN3O3S — CID 166347782

IUPAC4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
SMILESCc1cc(C)cc(N(CCC(=O)N2CCCC(CNc3ccc(Cl)cc3)C2)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C29H33BrClN3O3S/c1-21-16-22(2)18-27(17-21)34(38(36,37)28-11-5-24(30)6-12-28)15-13-29(35)33-14-3-4-23(20-33)19-32-26-9-7-25(31)8-10-26/h5-12,16-18,23,32H,3-4,13-15,19-20H2,1-2H3
InChIKeyLTSWLKMWWDZQPL-UHFFFAOYSA-N
MW619.03 g/mol
LogP6.66
Rot. Bonds9

About 4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide

4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide (PubChem CID 166347782) has the molecular formula C29H33BrClN3O3S and a molecular weight of 619.03 g/mol. Its IUPAC name is 4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
PubChem CID166347782
Molecular FormulaC29H33BrClN3O3S
Molecular Weight619.03 g/mol
Exact Mass617.11
IUPAC Name4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
SMILESCc1cc(C)cc(N(CCC(=O)N2CCCC(CNc3ccc(Cl)cc3)C2)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C29H33BrClN3O3S/c1-21-16-22(2)18-27(17-21)34(38(36,37)28-11-5-24(30)6-12-28)15-13-29(35)33-14-3-4-23(20-33)19-32-26-9-7-25(31)8-10-26/h5-12,16-18,23,32H,3-4,13-15,19-20H2,1-2H3
InChIKeyLTSWLKMWWDZQPL-UHFFFAOYSA-N
XLogP6.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.03
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 166345576
4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 167932324
3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2454936
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 119378427
N-[[1-(4-aminobutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314566
3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2087123
N-(3-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113141792
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
CID 90587716
4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50891884
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126120205
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
CID 110638727
2-(4-chlorophenyl)-1-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]ethanone
CID 63241822

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide (CID 166347782) is 4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide is Cc1cc(C)cc(N(CCC(=O)N2CCCC(CNc3ccc(Cl)cc3)C2)S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide?
The InChIKey is LTSWLKMWWDZQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrClN3O3S/c1-21-16-22(2)18-27(17-21)34(38(36,37)28-11-5-24(30)6-12-28)15-13-29(35)33-14-3-4-23(20-33)19-32-26-9-7-25(31)8-10-26/h5-12,16-18,23,32H,3-4,13-15,19-20H2,1-2H3.
What are the key properties of 4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide?
4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide has a molecular weight of 619.03 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 166347782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).