4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

C20H24N2O3S — CID 110640429

IUPAC4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCC2CCN(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C20H24N2O3S/c1-15-3-7-19(8-4-15)22-12-11-17(14-22)13-21-26(24,25)20-9-5-18(6-10-20)16(2)23/h3-10,17,21H,11-14H2,1-2H3
InChIKeyKDNCYGFQZFAXQT-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.00
Rot. Bonds6

About 4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (PubChem CID 110640429) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
PubChem CID110640429
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCC2CCN(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C20H24N2O3S/c1-15-3-7-19(8-4-15)22-12-11-17(14-22)13-21-26(24,25)20-9-5-18(6-10-20)16(2)23/h3-10,17,21H,11-14H2,1-2H3
InChIKeyKDNCYGFQZFAXQT-UHFFFAOYSA-N
XLogP3.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640404
4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108130
4-ethyl-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640709
4-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640330
4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121108464
dimethyl 5-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
CID 52522834
dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
CID 52522833
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110414099
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
4-methoxy-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110413945
1-(2-methylphenyl)-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110413827
1-(4-chlorophenyl)-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110413832

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (CID 110640429) is 4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NCC2CCN(c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is KDNCYGFQZFAXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-15-3-7-19(8-4-15)22-12-11-17(14-22)13-21-26(24,25)20-9-5-18(6-10-20)16(2)23/h3-10,17,21H,11-14H2,1-2H3.
What are the key properties of 4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 372.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 110640429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).