N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide

C15H25N3O2S — CID 106335032

IUPACN,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H25N3O2S/c1-17(2)21(19,20)12-9-16-13-14-5-7-15(8-6-14)18-10-3-4-11-18/h5-8,16H,3-4,9-13H2,1-2H3
InChIKeyHWSJWCKPRHKBSO-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.27
Rot. Bonds7

About N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide

N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide (PubChem CID 106335032) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide
PubChem CID106335032
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC NameN,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H25N3O2S/c1-17(2)21(19,20)12-9-16-13-14-5-7-15(8-6-14)18-10-3-4-11-18/h5-8,16H,3-4,9-13H2,1-2H3
InChIKeyHWSJWCKPRHKBSO-UHFFFAOYSA-N
XLogP1.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335316
2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 115632651
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine
CID 115594019
N-[(4-piperidin-1-ylphenyl)methyl]butan-1-amine
CID 29042784
2-methylsulfanyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 63001311
2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43767984
N-methyl-2-[(4-morpholin-4-ylphenyl)methylamino]ethanesulfonamide
CID 102674921
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
CID 54913869
3,3,3-trifluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 63226462
4-[(4-pyrrolidin-1-ylphenyl)methylamino]butanamide
CID 60864122
2-phenyl-N-[(4-piperidin-1-ylphenyl)methyl]ethanamine
CID 55378279

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide?
The IUPAC name of N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide (CID 106335032) is N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide?
The canonical SMILES for N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide is CN(C)S(=O)(=O)CCNCc1ccc(N2CCCC2)cc1.
What is the InChIKey of N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide?
The InChIKey is HWSJWCKPRHKBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-17(2)21(19,20)12-9-16-13-14-5-7-15(8-6-14)18-10-3-4-11-18/h5-8,16H,3-4,9-13H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide?
N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide is sourced from PubChem (CID 106335032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).