2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide

C29H34ClN3O3S — CID 43894049

IUPAC2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H34ClN3O3S/c1-21-4-14-28(15-5-21)37(35,36)33(27-12-8-25(30)9-13-27)20-29(34)31-23(3)24-6-10-26(11-7-24)32-18-16-22(2)17-19-32/h4-15,22-23H,16-20H2,1-3H3,(H,31,34)
InChIKeyNTFGYOOZUVEOPW-UHFFFAOYSA-N
MW540.13 g/mol
LogP5.96
Rot. Bonds8

About 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide

2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide (PubChem CID 43894049) has the molecular formula C29H34ClN3O3S and a molecular weight of 540.13 g/mol. Its IUPAC name is 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
PubChem CID43894049
Molecular FormulaC29H34ClN3O3S
Molecular Weight540.13 g/mol
Exact Mass539.20
IUPAC Name2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H34ClN3O3S/c1-21-4-14-28(15-5-21)37(35,36)33(27-12-8-25(30)9-13-27)20-29(34)31-23(3)24-6-10-26(11-7-24)32-18-16-22(2)17-19-32/h4-15,22-23H,16-20H2,1-3H3,(H,31,34)
InChIKeyNTFGYOOZUVEOPW-UHFFFAOYSA-N
XLogP5.96
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 ≤ 55.96
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-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897891
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893750
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94020245
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30251964
2-(N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893613
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2271201
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3458879
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43891952
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279303
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 92684237
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92674265
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893208

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide (CID 43894049) is 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The InChIKey is NTFGYOOZUVEOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3S/c1-21-4-14-28(15-5-21)37(35,36)33(27-12-8-25(30)9-13-27)20-29(34)31-23(3)24-6-10-26(11-7-24)32-18-16-22(2)17-19-32/h4-15,22-23H,16-20H2,1-3H3,(H,31,34).
What are the key properties of 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide has a molecular weight of 540.13 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 43894049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).