2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide

C29H34ClN3O3S — CID 43894924

IUPAC2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCCC3)cc2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C29H34ClN3O3S/c1-21-10-16-26(17-11-21)37(35,36)33(28-9-7-8-27(30)22(28)2)20-29(34)31-23(3)24-12-14-25(15-13-24)32-18-5-4-6-19-32/h7-17,23H,4-6,18-20H2,1-3H3,(H,31,34)
InChIKeyLYANBUHZCMWRPK-UHFFFAOYSA-N
MW540.13 g/mol
LogP6.02
Rot. Bonds8

About 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide (PubChem CID 43894924) has the molecular formula C29H34ClN3O3S and a molecular weight of 540.13 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
PubChem CID43894924
Molecular FormulaC29H34ClN3O3S
Molecular Weight540.13 g/mol
Exact Mass539.20
IUPAC Name2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCCC3)cc2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C29H34ClN3O3S/c1-21-10-16-26(17-11-21)37(35,36)33(28-9-7-8-27(30)22(28)2)20-29(34)31-23(3)24-12-14-25(15-13-24)32-18-5-4-6-19-32/h7-17,23H,4-6,18-20H2,1-3H3,(H,31,34)
InChIKeyLYANBUHZCMWRPK-UHFFFAOYSA-N
XLogP6.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.13
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100501304
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893975
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43893688
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43891952
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43894123
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 125063236
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43892124
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43902097
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2223839
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 43894902
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897652
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 92672852

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide (CID 43894924) is 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCCCC3)cc2)c2cccc(Cl)c2C)cc1.
What is the InChIKey of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide?
The InChIKey is LYANBUHZCMWRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3S/c1-21-10-16-26(17-11-21)37(35,36)33(28-9-7-8-27(30)22(28)2)20-29(34)31-23(3)24-12-14-25(15-13-24)32-18-5-4-6-19-32/h7-17,23H,4-6,18-20H2,1-3H3,(H,31,34).
What are the key properties of 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide?
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide has a molecular weight of 540.13 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 43894924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).