2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

C29H35N3O3S — CID 43893722

IUPAC2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
SMILESCc1ccc(N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H35N3O3S/c1-22-6-12-27(13-7-22)32(36(34,35)28-16-8-23(2)9-17-28)21-29(33)30-19-25-10-14-26(15-11-25)31-18-4-5-24(3)20-31/h6-17,24H,4-5,18-21H2,1-3H3,(H,30,33)
InChIKeyVCJAVNDBWYAORY-UHFFFAOYSA-N
MW505.68 g/mol
LogP5.05
Rot. Bonds8

About 2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (PubChem CID 43893722) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
PubChem CID43893722
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
SMILESCc1ccc(N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H35N3O3S/c1-22-6-12-27(13-7-22)32(36(34,35)28-16-8-23(2)9-17-28)21-29(33)30-19-25-10-14-26(15-11-25)31-18-4-5-24(3)20-31/h6-17,24H,4-5,18-21H2,1-3H3,(H,30,33)
InChIKeyVCJAVNDBWYAORY-UHFFFAOYSA-N
XLogP5.05
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 55.05
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-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43897064
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43894977
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43898806
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43894747
2-(4-iodo-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43897366
2-(N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893613
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43893293
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43898689
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1338759
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43896080
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]butanamide
CID 125058011
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893975

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (CID 43893722) is 2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is Cc1ccc(N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The InChIKey is VCJAVNDBWYAORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-22-6-12-27(13-7-22)32(36(34,35)28-16-8-23(2)9-17-28)21-29(33)30-19-25-10-14-26(15-11-25)31-18-4-5-24(3)20-31/h6-17,24H,4-5,18-21H2,1-3H3,(H,30,33).
What are the key properties of 2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide has a molecular weight of 505.68 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 43893722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).