N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide

C29H34ClN3O5S — CID 126071568

IUPACN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC
InChIInChI=1S/C29H34ClN3O5S/c1-22-9-10-24(30)19-26(22)31-15-17-32(18-16-31)29(34)21-33(14-13-23-7-5-4-6-8-23)39(35,36)25-11-12-27(37-2)28(20-25)38-3/h4-12,19-20H,13-18,21H2,1-3H3
InChIKeyDYABIDBULOPLJV-UHFFFAOYSA-N
MW572.13 g/mol
LogP4.25
Rot. Bonds10

About N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 126071568) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
PubChem CID126071568
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC
InChIInChI=1S/C29H34ClN3O5S/c1-22-9-10-24(30)19-26(22)31-15-17-32(18-16-31)29(34)21-33(14-13-23-7-5-4-6-8-23)39(35,36)25-11-12-27(37-2)28(20-25)38-3/h4-12,19-20H,13-18,21H2,1-3H3
InChIKeyDYABIDBULOPLJV-UHFFFAOYSA-N
XLogP4.25
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.13
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 124537996
N-benzyl-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45374341
N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126395875
N-(5-chloro-2-methoxyphenyl)-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126120362
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126394267
4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 126072200
3,4-dimethoxy-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 133179743
N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 3890580
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
CID 1021969
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide
CID 3354978
4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]benzenesulfonamide
CID 126072158
N-(3-chlorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 3642012

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide (CID 126071568) is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC.
What is the InChIKey of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is DYABIDBULOPLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-22-9-10-24(30)19-26(22)31-15-17-32(18-16-31)29(34)21-33(14-13-23-7-5-4-6-8-23)39(35,36)25-11-12-27(37-2)28(20-25)38-3/h4-12,19-20H,13-18,21H2,1-3H3.
What are the key properties of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide?
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 572.13 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 126071568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).