N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide

C29H32BrFN2O4S — CID 166353296

IUPACN-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide
SMILESCOc1ccc(N(CCC(=O)N2CCC(c3ccc(Br)cc3F)CC2)S(=O)(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C29H32BrFN2O4S/c1-20-4-11-28(21(2)18-20)38(35,36)33(24-6-8-25(37-3)9-7-24)17-14-29(34)32-15-12-22(13-16-32)26-10-5-23(30)19-27(26)31/h4-11,18-19,22H,12-17H2,1-3H3
InChIKeySZYYWFGRLGKAKB-UHFFFAOYSA-N
MW603.55 g/mol
LogP6.21
Rot. Bonds8

About N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide

N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide (PubChem CID 166353296) has the molecular formula C29H32BrFN2O4S and a molecular weight of 603.55 g/mol. Its IUPAC name is N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide
PubChem CID166353296
Molecular FormulaC29H32BrFN2O4S
Molecular Weight603.55 g/mol
Exact Mass602.13
IUPAC NameN-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide
SMILESCOc1ccc(N(CCC(=O)N2CCC(c3ccc(Br)cc3F)CC2)S(=O)(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C29H32BrFN2O4S/c1-20-4-11-28(21(2)18-20)38(35,36)33(24-6-8-25(37-3)9-7-24)17-14-29(34)32-15-12-22(13-16-32)26-10-5-23(30)19-27(26)31/h4-11,18-19,22H,12-17H2,1-3H3
InChIKeySZYYWFGRLGKAKB-UHFFFAOYSA-N
XLogP6.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.55
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide
CID 166434584
N-(4-methoxyphenyl)-3,4-dimethyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 18108554
3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-prop-2-enylpropanamide
CID 29435894
3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-(furan-2-ylmethyl)propanamide
CID 34238896
N-cyclopentyl-2,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776085
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanamide
CID 55332200
4-fluoro-N-(4-methoxyphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1296664
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-N-(4-methoxyphenyl)-3,4-dimethylbenzenesulfonamide
CID 30454912
N-(4-methoxyphenyl)-2,4-dimethyl-N-[[4-(morpholin-4-ylmethyl)thiophen-2-yl]methyl]benzenesulfonamide
CID 20934635
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 25162159
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide
CID 2230154
N-(4-bromophenyl)-4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 46023288

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide (CID 166353296) is N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide is COc1ccc(N(CCC(=O)N2CCC(c3ccc(Br)cc3F)CC2)S(=O)(=O)c2ccc(C)cc2C)cc1.
What is the InChIKey of N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide?
The InChIKey is SZYYWFGRLGKAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrFN2O4S/c1-20-4-11-28(21(2)18-20)38(35,36)33(24-6-8-25(37-3)9-7-24)17-14-29(34)32-15-12-22(13-16-32)26-10-5-23(30)19-27(26)31/h4-11,18-19,22H,12-17H2,1-3H3.
What are the key properties of N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide?
N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide has a molecular weight of 603.55 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 166353296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).