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

C15H24N2O2S — CID 110640732

IUPACN-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1CCN(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C15H24N2O2S/c1-4-20(18,19)16-10-14-7-8-17(11-14)15-6-5-12(2)13(3)9-15/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3
InChIKeyBRBBVRCVAVUHMQ-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.07
Rot. Bonds5

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

N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide (PubChem CID 110640732) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide
PubChem CID110640732
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC NameN-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1CCN(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C15H24N2O2S/c1-4-20(18,19)16-10-14-7-8-17(11-14)15-6-5-12(2)13(3)9-15/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3
InChIKeyBRBBVRCVAVUHMQ-UHFFFAOYSA-N
XLogP2.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.07
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]-2-phenylethanesulfonamide
CID 110640741
3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea
CID 110414411
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414375
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-3-methylbutanamide
CID 110640720
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
1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 97158872
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113
2,5-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640329
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide
CID 110640605
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 95259518
1-(2-chlorophenyl)-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110413831

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide (CID 110640732) is N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NCC1CCN(c2ccc(C)c(C)c2)C1.
What is the InChIKey of N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide?
The InChIKey is BRBBVRCVAVUHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-4-20(18,19)16-10-14-7-8-17(11-14)15-6-5-12(2)13(3)9-15/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3.
What are the key properties of N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide?
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide has a molecular weight of 296.44 g/mol, XLogP of 2.07, 5 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]ethanesulfonamide is sourced from PubChem (CID 110640732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).