N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide

C24H31ClN2O4S — CID 67022725

IUPACN-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCCC(C(=O)N1CCC(C)CC1)c1ccccc1Cl
InChIInChI=1S/C24H31ClN2O4S/c1-17-11-14-27(15-12-17)24(28)20(19-6-4-5-7-21(19)25)10-13-26-32(29,30)23-16-18(2)8-9-22(23)31-3/h4-9,16-17,20,26H,10-15H2,1-3H3
InChIKeyNHMRFTOYALNOHG-UHFFFAOYSA-N
MW479.04 g/mol
LogP4.37
Rot. Bonds8

About N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide

N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 67022725) has the molecular formula C24H31ClN2O4S and a molecular weight of 479.04 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID67022725
Molecular FormulaC24H31ClN2O4S
Molecular Weight479.04 g/mol
Exact Mass478.17
IUPAC NameN-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCCC(C(=O)N1CCC(C)CC1)c1ccccc1Cl
InChIInChI=1S/C24H31ClN2O4S/c1-17-11-14-27(15-12-17)24(28)20(19-6-4-5-7-21(19)25)10-13-26-32(29,30)23-16-18(2)8-9-22(23)31-3/h4-9,16-17,20,26H,10-15H2,1-3H3
InChIKeyNHMRFTOYALNOHG-UHFFFAOYSA-N
XLogP4.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.04
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2,4-dimethylbenzenesulfonamide
CID 67022679
N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 44516302
N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 64913326
N-(3-aminobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 55169894
2-methoxy-5-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 967907
N-[2-[(2-methoxy-5-methylphenyl)sulfonylamino]ethyl]benzamide
CID 110292077
2-methoxy-5-methyl-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 110347501
2-methoxy-5-methyl-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 43888990
4-methoxy-N-(3-methylbutyl)-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 21368120
N-(5-hydroxy-3-phenylpentyl)-2-methoxy-5-methylbenzenesulfonamide
CID 121112300
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110371060
3-chloro-4-methoxy-N-[1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 43888960

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide (CID 67022725) is N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NCCC(C(=O)N1CCC(C)CC1)c1ccccc1Cl.
What is the InChIKey of N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is NHMRFTOYALNOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4S/c1-17-11-14-27(15-12-17)24(28)20(19-6-4-5-7-21(19)25)10-13-26-32(29,30)23-16-18(2)8-9-22(23)31-3/h4-9,16-17,20,26H,10-15H2,1-3H3.
What are the key properties of N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide?
N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 479.04 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 67022725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).