N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide

C17H27N3O3S — CID 51241350

IUPACN-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C17H27N3O3S/c1-4-12-24(22,23)20-11-5-6-16(20)17(21)18-13-14-7-9-15(10-8-14)19(2)3/h7-10,16H,4-6,11-13H2,1-3H3,(H,18,21)
InChIKeyBRGVNNWXFHKHIB-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.57
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide (PubChem CID 51241350) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
PubChem CID51241350
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C17H27N3O3S/c1-4-12-24(22,23)20-11-5-6-16(20)17(21)18-13-14-7-9-15(10-8-14)19(2)3/h7-10,16H,4-6,11-13H2,1-3H3,(H,18,21)
InChIKeyBRGVNNWXFHKHIB-UHFFFAOYSA-N
XLogP1.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.57
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

methyl N-[4-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]phenyl]carbamate
CID 55880907
N-(1,3-benzodioxol-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240294
5-[[[(2R)-1-propylsulfonylpyrrolidine-2-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 129465976
N-[(4-phenylmethoxyphenyl)methyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 55966570
N-[(2-chlorophenyl)methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240584
(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 95375103
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 25347508
(2R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 95158838
N-(2-aminoethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 119383139
N-[3-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903591
N-(2-aminoethyl)-1-propylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119383138
2-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245167

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide (CID 51241350) is N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide is CCCS(=O)(=O)N1CCCC1C(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is BRGVNNWXFHKHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-4-12-24(22,23)20-11-5-6-16(20)17(21)18-13-14-7-9-15(10-8-14)19(2)3/h7-10,16H,4-6,11-13H2,1-3H3,(H,18,21).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 51241350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).