2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

C29H35N3O4S — CID 43897064

IUPAC2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H35N3O4S/c1-22-6-10-26(11-7-22)32(37(34,35)28-16-14-27(36-3)15-17-28)21-29(33)30-19-24-8-12-25(13-9-24)31-18-4-5-23(2)20-31/h6-17,23H,4-5,18-21H2,1-3H3,(H,30,33)
InChIKeyMKQSMTKNMSPWFL-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.75
Rot. Bonds9

About 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (PubChem CID 43897064) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
PubChem CID43897064
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H35N3O4S/c1-22-6-10-26(11-7-22)32(37(34,35)28-16-14-27(36-3)15-17-28)21-29(33)30-19-24-8-12-25(13-9-24)31-18-4-5-23(2)20-31/h6-17,23H,4-5,18-21H2,1-3H3,(H,30,33)
InChIKeyMKQSMTKNMSPWFL-UHFFFAOYSA-N
XLogP4.75
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.75
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-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43893722
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43898806
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43894977
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43894747
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767630
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-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 51343966
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126325883
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
CID 43896080
1-(4-methoxyphenyl)sulfonyl-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 133167706

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (CID 43897064) is 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCCC(C)C3)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
The InChIKey is MKQSMTKNMSPWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-22-6-10-26(11-7-22)32(37(34,35)28-16-14-27(36-3)15-17-28)21-29(33)30-19-24-8-12-25(13-9-24)31-18-4-5-23(2)20-31/h6-17,23H,4-5,18-21H2,1-3H3,(H,30,33).
What are the key properties of 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide has a molecular weight of 521.68 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 43897064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).