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

C30H29N3O3S — CID 100502160

IUPAC4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H29N3O3S/c34-30(31-26-17-19-27(20-18-26)32-21-7-8-22-32)25-15-13-24(14-16-25)23-33(28-9-3-1-4-10-28)37(35,36)29-11-5-2-6-12-29/h1-6,9-20H,7-8,21-23H2,(H,31,34)
InChIKeyZEXSHXHQGNNDCS-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.93
Rot. Bonds8

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

4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 100502160) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID100502160
Molecular FormulaC30H29N3O3S
Molecular Weight511.65 g/mol
Exact Mass511.19
IUPAC Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H29N3O3S/c34-30(31-26-17-19-27(20-18-26)32-21-7-8-22-32)25-15-13-24(14-16-25)23-33(28-9-3-1-4-10-28)37(35,36)29-11-5-2-6-12-29/h1-6,9-20H,7-8,21-23H2,(H,31,34)
InChIKeyZEXSHXHQGNNDCS-UHFFFAOYSA-N
XLogP5.93
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.93
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-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502369
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-(3,4-difluorophenyl)benzamide
CID 1297380
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 3912814
4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100507605
4-chloro-N-phenyl-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 71624432
N-phenyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 1100955
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100516065
2-[benzenesulfonyl(benzyl)amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 100519104
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100507619

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 100502160) is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide is O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is ZEXSHXHQGNNDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3S/c34-30(31-26-17-19-27(20-18-26)32-21-7-8-22-32)25-15-13-24(14-16-25)23-33(28-9-3-1-4-10-28)37(35,36)29-11-5-2-6-12-29/h1-6,9-20H,7-8,21-23H2,(H,31,34).
What are the key properties of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 511.65 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 100502160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).