4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

C27H31N3O3S — CID 46767156

IUPAC4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H31N3O3S/c1-34(32,33)30(26-7-3-2-4-8-26)21-24-13-15-25(16-14-24)27(31)28-19-22-9-11-23(12-10-22)20-29-17-5-6-18-29/h2-4,7-16H,5-6,17-21H2,1H3,(H,28,31)
InChIKeyIHUDXUQJVJOGBU-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.18
Rot. Bonds9

About 4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 46767156) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID46767156
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H31N3O3S/c1-34(32,33)30(26-7-3-2-4-8-26)21-24-13-15-25(16-14-24)27(31)28-19-22-9-11-23(12-10-22)20-29-17-5-6-18-29/h2-4,7-16H,5-6,17-21H2,1H3,(H,28,31)
InChIKeyIHUDXUQJVJOGBU-UHFFFAOYSA-N
XLogP4.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767764
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767762
N-[(4-methoxyphenyl)methyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1118173
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
4-[(N-methylsulfonylanilino)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 1107721
4-[benzyl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]benzamide
CID 1295557
N-(2-methylpropyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1106193
N-(furan-2-ylmethyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1107707
4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502369
N-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1210619
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767610
4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide
CID 1100953

Frequently Asked Questions

What is the IUPAC name of 4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (CID 46767156) is 4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1)c1ccccc1.
What is the InChIKey of 4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is IHUDXUQJVJOGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-34(32,33)30(26-7-3-2-4-8-26)21-24-13-15-25(16-14-24)27(31)28-19-22-9-11-23(12-10-22)20-29-17-5-6-18-29/h2-4,7-16H,5-6,17-21H2,1H3,(H,28,31).
What are the key properties of 4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 477.63 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 46767156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).