4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide

C26H29N3O3S — CID 100503654

IUPAC4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCc1cccc(N(Cc2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C26H29N3O3S/c1-20-6-5-7-25(18-20)29(33(2,31)32)19-21-8-10-22(11-9-21)26(30)27-23-12-14-24(15-13-23)28-16-3-4-17-28/h5-15,18H,3-4,16-17,19H2,1-2H3,(H,27,30)
InChIKeyCUVYRKWQCVDLTK-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.81
Rot. Bonds7

About 4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide

4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 100503654) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID100503654
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCc1cccc(N(Cc2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C26H29N3O3S/c1-20-6-5-7-25(18-20)29(33(2,31)32)19-21-8-10-22(11-9-21)26(30)27-23-12-14-24(15-13-23)28-16-3-4-17-28/h5-15,18H,3-4,16-17,19H2,1-2H3,(H,27,30)
InChIKeyCUVYRKWQCVDLTK-UHFFFAOYSA-N
XLogP4.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.81
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-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100510670
4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100506301
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
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 99940257
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502160
N-(3-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1320912
N-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-3-methylbenzamide
CID 56832954
ethyl 2-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 46778522
4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 41493280
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43880944

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 100503654) is 4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide is Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is CUVYRKWQCVDLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-20-6-5-7-25(18-20)29(33(2,31)32)19-21-8-10-22(11-9-21)26(30)27-23-12-14-24(15-13-23)28-16-3-4-17-28/h5-15,18H,3-4,16-17,19H2,1-2H3,(H,27,30).
What are the key properties of 4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 463.60 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 100503654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).