N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide

C24H31ClN2O3S — CID 67022679

IUPACN-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C(=O)N2CCC(C)CC2)c2ccccc2Cl)c(C)c1
InChIInChI=1S/C24H31ClN2O3S/c1-17-11-14-27(15-12-17)24(28)21(20-6-4-5-7-22(20)25)10-13-26-31(29,30)23-9-8-18(2)16-19(23)3/h4-9,16-17,21,26H,10-15H2,1-3H3
InChIKeyANACTIYFSXPXCY-UHFFFAOYSA-N
MW463.04 g/mol
LogP4.67
Rot. Bonds7

About N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide

N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 67022679) has the molecular formula C24H31ClN2O3S and a molecular weight of 463.04 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide
PubChem CID67022679
Molecular FormulaC24H31ClN2O3S
Molecular Weight463.04 g/mol
Exact Mass462.17
IUPAC NameN-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C(=O)N2CCC(C)CC2)c2ccccc2Cl)c(C)c1
InChIInChI=1S/C24H31ClN2O3S/c1-17-11-14-27(15-12-17)24(28)21(20-6-4-5-7-22(20)25)10-13-26-31(29,30)23-9-8-18(2)16-19(23)3/h4-9,16-17,21,26H,10-15H2,1-3H3
InChIKeyANACTIYFSXPXCY-UHFFFAOYSA-N
XLogP4.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.04
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide
CID 67022725
2,4-dimethyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 112995675
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 55846962
N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 44516302
N-[(1-acetylpiperidin-4-yl)methyl]-2,4-dimethylbenzenesulfonamide
CID 110736222
2,4-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 19681816
N-[1-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperidin-4-yl]-2-methylbenzamide
CID 55694111
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide
CID 108566141
N-(3-aminobutyl)-2-chloro-4-methylbenzenesulfonamide
CID 63253709
N-(3-hydroxy-4-methoxybutyl)-2,4-dimethylbenzenesulfonamide
CID 103875907
N-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]-2,4-dimethylbenzenesulfonamide
CID 53103758
N-cyclopropyl-N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 113052189

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide (CID 67022679) is N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(C(=O)N2CCC(C)CC2)c2ccccc2Cl)c(C)c1.
What is the InChIKey of N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is ANACTIYFSXPXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3S/c1-17-11-14-27(15-12-17)24(28)21(20-6-4-5-7-22(20)25)10-13-26-31(29,30)23-9-8-18(2)16-19(23)3/h4-9,16-17,21,26H,10-15H2,1-3H3.
What are the key properties of N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide?
N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 463.04 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 67022679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).