2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide

C29H34ClN3O4S — CID 43892886

IUPAC2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NC(C)c1ccc(N2CCCC(C)C2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O4S/c1-21-8-7-17-32(19-21)25-14-11-23(12-15-25)22(2)31-29(34)20-33(27-18-24(30)13-16-28(27)37-3)38(35,36)26-9-5-4-6-10-26/h4-6,9-16,18,21-22H,7-8,17,19-20H2,1-3H3,(H,31,34)
InChIKeyFWPAZYBTVGQWMH-UHFFFAOYSA-N
MW556.13 g/mol
LogP5.66
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide (PubChem CID 43892886) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
PubChem CID43892886
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC Name2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NC(C)c1ccc(N2CCCC(C)C2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O4S/c1-21-8-7-17-32(19-21)25-14-11-23(12-15-25)22(2)31-29(34)20-33(27-18-24(30)13-16-28(27)37-3)38(35,36)26-9-5-4-6-10-26/h4-6,9-16,18,21-22H,7-8,17,19-20H2,1-3H3,(H,31,34)
InChIKeyFWPAZYBTVGQWMH-UHFFFAOYSA-N
XLogP5.66
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.13
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893386
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43892799
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43902052
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 92681700
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43894747
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893975
2-[benzenesulfonyl(methyl)amino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 133224819
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43896720
2-(N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893613
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(2S)-pentan-2-yl]acetamide
CID 126269673
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
CID 2890597
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 125078051

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide (CID 43892886) is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide is COc1ccc(Cl)cc1N(CC(=O)NC(C)c1ccc(N2CCCC(C)C2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The InChIKey is FWPAZYBTVGQWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-21-8-7-17-32(19-21)25-14-11-23(12-15-25)22(2)31-29(34)20-33(27-18-24(30)13-16-28(27)37-3)38(35,36)26-9-5-4-6-10-26/h4-6,9-16,18,21-22H,7-8,17,19-20H2,1-3H3,(H,31,34).
What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide has a molecular weight of 556.13 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 43892886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).