4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide

C29H30BrClN2O3S — CID 167932324

IUPAC4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
SMILESCc1cc(C)cc(N(CCC(=O)N2CC=C(c3ccc(Cl)cc3C)CC2)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C29H30BrClN2O3S/c1-20-16-21(2)18-26(17-20)33(37(35,36)27-7-4-24(30)5-8-27)15-12-29(34)32-13-10-23(11-14-32)28-9-6-25(31)19-22(28)3/h4-10,16-19H,11-15H2,1-3H3
InChIKeyWKLMQDGNROCMSE-UHFFFAOYSA-N
MW601.99 g/mol
LogP6.93
Rot. Bonds7

About 4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide

4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide (PubChem CID 167932324) has the molecular formula C29H30BrClN2O3S and a molecular weight of 601.99 g/mol. Its IUPAC name is 4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
PubChem CID167932324
Molecular FormulaC29H30BrClN2O3S
Molecular Weight601.99 g/mol
Exact Mass600.08
IUPAC Name4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
SMILESCc1cc(C)cc(N(CCC(=O)N2CC=C(c3ccc(Cl)cc3C)CC2)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C29H30BrClN2O3S/c1-20-16-21(2)18-26(17-20)33(37(35,36)27-7-4-24(30)5-8-27)15-12-29(34)32-13-10-23(11-14-32)28-9-6-25(31)19-22(28)3/h4-10,16-19H,11-15H2,1-3H3
InChIKeyWKLMQDGNROCMSE-UHFFFAOYSA-N
XLogP6.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.99
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 166347782
N-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 112803154
4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 166345576
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126120205
cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate
CID 42972695
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)methanesulfonamide
CID 126155523
tert-butyl 4-[3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoyl]-3-(3,5-difluorophenyl)piperazine-1-carboxylate
CID 166345561
4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50891884
3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2454936
N-(3,5-dimethylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142346
N-(5-chloro-2-methylphenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113144037
N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 167833018

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide?
The IUPAC name of 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) is 4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide is Cc1cc(C)cc(N(CCC(=O)N2CC=C(c3ccc(Cl)cc3C)CC2)S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide?
The InChIKey is WKLMQDGNROCMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrClN2O3S/c1-20-16-21(2)18-26(17-20)33(37(35,36)27-7-4-24(30)5-8-27)15-12-29(34)32-13-10-23(11-14-32)28-9-6-25(31)19-22(28)3/h4-10,16-19H,11-15H2,1-3H3.
What are the key properties of 4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide?
4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide has a molecular weight of 601.99 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 167932324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).