4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide

C21H27N3O3S — CID 100507619

IUPAC4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCCN(c1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)S(=O)(=O)CC
InChIInChI=1S/C21H27N3O3S/c1-3-24(28(26,27)4-2)20-11-7-17(8-12-20)21(25)22-18-9-13-19(14-10-18)23-15-5-6-16-23/h7-14H,3-6,15-16H2,1-2H3,(H,22,25)
InChIKeyZJZKIOJBGDDZAA-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.72
Rot. Bonds7

About 4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide

4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 100507619) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID100507619
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCCN(c1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)S(=O)(=O)CC
InChIInChI=1S/C21H27N3O3S/c1-3-24(28(26,27)4-2)20-11-7-17(8-12-20)21(25)22-18-9-13-19(14-10-18)23-15-5-6-16-23/h7-14H,3-6,15-16H2,1-2H3,(H,22,25)
InChIKeyZJZKIOJBGDDZAA-UHFFFAOYSA-N
XLogP3.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.72
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-[dimethylsulfamoyl(methyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100504301
4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100511540
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-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100516065
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502160
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
N-(4-piperidin-1-ylphenyl)-4-sulfamoylbenzamide
CID 26654878
2-[N-methylsulfonyl-4-[(4-piperazin-1-ylphenyl)carbamoyl]anilino]acetic acid
CID 18663278

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 100507619) is 4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide is CCN(c1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)S(=O)(=O)CC.
What is the InChIKey of 4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is ZJZKIOJBGDDZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-24(28(26,27)4-2)20-11-7-17(8-12-20)21(25)22-18-9-13-19(14-10-18)23-15-5-6-16-23/h7-14H,3-6,15-16H2,1-2H3,(H,22,25).
What are the key properties of 4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 401.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 100507619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).