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

C25H27N3O3S — CID 100502369

IUPAC4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C25H27N3O3S/c1-32(30,31)28(24-7-3-2-4-8-24)19-20-9-11-21(12-10-20)25(29)26-22-13-15-23(16-14-22)27-17-5-6-18-27/h2-4,7-16H,5-6,17-19H2,1H3,(H,26,29)
InChIKeyDCRDGKIWFQRKLO-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.51
Rot. Bonds7

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

4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 100502369) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID100502369
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C25H27N3O3S/c1-32(30,31)28(24-7-3-2-4-8-24)19-20-9-11-21(12-10-20)25(29)26-22-13-15-23(16-14-22)27-17-5-6-18-27/h2-4,7-16H,5-6,17-19H2,1H3,(H,26,29)
InChIKeyDCRDGKIWFQRKLO-UHFFFAOYSA-N
XLogP4.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100503654
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100510670
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502160
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100516065
4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100507605
4-[(N-methylsulfonylanilino)methyl]-N-(4-phenylphenyl)benzamide
CID 1363161
2-(N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509930
4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100511540
4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28589870
N-[4-(diethylsulfamoyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1295864
4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100507619
N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 126031363

Frequently Asked Questions

What is the IUPAC name of 4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 100502369) is 4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide is CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)c1ccccc1.
What is the InChIKey of 4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is DCRDGKIWFQRKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-32(30,31)28(24-7-3-2-4-8-24)19-20-9-11-21(12-10-20)25(29)26-22-13-15-23(16-14-22)27-17-5-6-18-27/h2-4,7-16H,5-6,17-19H2,1H3,(H,26,29).
What are the key properties of 4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 449.58 g/mol, XLogP of 4.51, 7 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-ylphenyl)benzamide is sourced from PubChem (CID 100502369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).