2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

C30H37N3O3S — CID 46767550

IUPAC2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C30H37N3O3S/c1-23-7-15-29(16-8-23)37(35,36)33(28-14-9-24(2)25(3)19-28)22-30(34)31-20-26-10-12-27(13-11-26)21-32-17-5-4-6-18-32/h7-16,19H,4-6,17-18,20-22H2,1-3H3,(H,31,34)
InChIKeyQGAPLBSSEBLPCX-UHFFFAOYSA-N
MW519.71 g/mol
LogP5.11
Rot. Bonds9

About 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 46767550) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID46767550
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC Name2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C30H37N3O3S/c1-23-7-15-29(16-8-23)37(35,36)33(28-14-9-24(2)25(3)19-28)22-30(34)31-20-26-10-12-27(13-11-26)21-32-17-5-4-6-18-32/h7-16,19H,4-6,17-18,20-22H2,1-3H3,(H,31,34)
InChIKeyQGAPLBSSEBLPCX-UHFFFAOYSA-N
XLogP5.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767051
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767049
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767630
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767547
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767575
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767062
N-benzyl-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51345394
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 51343966
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767534
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767680
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767696
N-[(3,4-diethoxyphenyl)methyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30212684

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (CID 46767550) is 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is QGAPLBSSEBLPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-23-7-15-29(16-8-23)37(35,36)33(28-14-9-24(2)25(3)19-28)22-30(34)31-20-26-10-12-27(13-11-26)21-32-17-5-4-6-18-32/h7-16,19H,4-6,17-18,20-22H2,1-3H3,(H,31,34).
What are the key properties of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 519.71 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 46767550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).