2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide

C30H36ClN3O3S — CID 43897891

IUPAC2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCc1ccc(N(CC(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C30H36ClN3O3S/c1-21-15-17-33(18-16-21)27-11-6-25(7-12-27)24(4)32-30(35)20-34(28-10-5-22(2)23(3)19-28)38(36,37)29-13-8-26(31)9-14-29/h5-14,19,21,24H,15-18,20H2,1-4H3,(H,32,35)
InChIKeyBFWHFCSNKOSSEX-UHFFFAOYSA-N
MW554.16 g/mol
LogP6.27
Rot. Bonds8

About 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide

2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide (PubChem CID 43897891) has the molecular formula C30H36ClN3O3S and a molecular weight of 554.16 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
PubChem CID43897891
Molecular FormulaC30H36ClN3O3S
Molecular Weight554.16 g/mol
Exact Mass553.22
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCc1ccc(N(CC(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C30H36ClN3O3S/c1-21-15-17-33(18-16-21)27-11-6-25(7-12-27)24(4)32-30(35)20-34(28-10-5-22(2)23(3)19-28)38(36,37)29-13-8-26(31)9-14-29/h5-14,19,21,24H,15-18,20H2,1-4H3,(H,32,35)
InChIKeyBFWHFCSNKOSSEX-UHFFFAOYSA-N
XLogP6.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.16
LogP ≤ 56.27
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-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43894049
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893750
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893208
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-propan-2-ylacetamide
CID 126142567
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43895333
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-(3-methylbutan-2-yl)acetamide
CID 133249802
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897652
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94020245
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43899258
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-cyclopropylacetamide
CID 2198538
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217444
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30306189

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide (CID 43897891) is 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide is Cc1ccc(N(CC(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The InChIKey is BFWHFCSNKOSSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O3S/c1-21-15-17-33(18-16-21)27-11-6-25(7-12-27)24(4)32-30(35)20-34(28-10-5-22(2)23(3)19-28)38(36,37)29-13-8-26(31)9-14-29/h5-14,19,21,24H,15-18,20H2,1-4H3,(H,32,35).
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide has a molecular weight of 554.16 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 43897891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).