N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide

C21H28N2O2S — CID 110640741

IUPACN-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide
SMILESCc1ccc(N2CCC(CNS(=O)(=O)CCc3ccccc3)C2)cc1C
InChIInChI=1S/C21H28N2O2S/c1-17-8-9-21(14-18(17)2)23-12-10-20(16-23)15-22-26(24,25)13-11-19-6-4-3-5-7-19/h3-9,14,20,22H,10-13,15-16H2,1-2H3
InChIKeyHJXKQODOVROVHK-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.29
Rot. Bonds7

About N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide

N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide (PubChem CID 110640741) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide
PubChem CID110640741
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide
SMILESCc1ccc(N2CCC(CNS(=O)(=O)CCc3ccccc3)C2)cc1C
InChIInChI=1S/C21H28N2O2S/c1-17-8-9-21(14-18(17)2)23-12-10-20(16-23)15-22-26(24,25)13-11-19-6-4-3-5-7-19/h3-9,14,20,22H,10-13,15-16H2,1-2H3
InChIKeyHJXKQODOVROVHK-UHFFFAOYSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide
CID 110640732
3-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propane-1-sulfonamide
CID 110413703
1-(2-methylphenyl)-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110413827
2,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640329
N-[(4-methylmorpholin-2-yl)methyl]-2-phenylethanesulfonamide
CID 110710282
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 110414406
N-[(4-chlorocyclohexyl)methyl]-2-phenylethanesulfonamide
CID 106136203
N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide
CID 121109573
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414375
1-(2-chlorophenyl)-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110413831
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide
CID 121108365
1-(4-chlorophenyl)-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110413832

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide?
The IUPAC name of N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide (CID 110640741) is N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide is Cc1ccc(N2CCC(CNS(=O)(=O)CCc3ccccc3)C2)cc1C.
What is the InChIKey of N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide?
The InChIKey is HJXKQODOVROVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-17-8-9-21(14-18(17)2)23-12-10-20(16-23)15-22-26(24,25)13-11-19-6-4-3-5-7-19/h3-9,14,20,22H,10-13,15-16H2,1-2H3.
What are the key properties of N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide?
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide has a molecular weight of 372.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-2-phenylethanesulfonamide is sourced from PubChem (CID 110640741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).