5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide

C16H25N3O3S — CID 96513249

IUPAC5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(N)(=O)=O)cc1C(=O)N1C[C@@H](N(C)C)[C@@H](C)C1
InChIInChI=1S/C16H25N3O3S/c1-10-6-11(2)15(23(17,21)22)7-13(10)16(20)19-8-12(3)14(9-19)18(4)5/h6-7,12,14H,8-9H2,1-5H3,(H2,17,21,22)/t12-,14+/m0/s1
InChIKeyQVOADKASIRTTFY-GXTWGEPZSA-N
MW339.46 g/mol
LogP0.97
Rot. Bonds3

About 5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide

5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 96513249) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide
PubChem CID96513249
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(N)(=O)=O)cc1C(=O)N1C[C@@H](N(C)C)[C@@H](C)C1
InChIInChI=1S/C16H25N3O3S/c1-10-6-11(2)15(23(17,21)22)7-13(10)16(20)19-8-12(3)14(9-19)18(4)5/h6-7,12,14H,8-9H2,1-5H3,(H2,17,21,22)/t12-,14+/m0/s1
InChIKeyQVOADKASIRTTFY-GXTWGEPZSA-N
XLogP0.97
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-3-methylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 81458828
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82829048
5-[(2S)-2,4-dimethylpiperazine-1-carbonyl]-2,4-dimethylbenzenesulfonamide
CID 97067605
3-(3,4-dimethylpyrrolidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 79036562
(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026063
(6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 103543301
(2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026052
4-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-fluorobenzenesulfonamide
CID 79179813
3-(3,4-dimethylpyrrolidine-1-carbonyl)-2,5-difluorobenzenesulfonamide
CID 79179822
5-[(2R)-2-ethylpiperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide
CID 95382756
(4-bromo-2-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026053
(2-chlorofuran-3-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 106687066

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of 5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide (CID 96513249) is 5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide is Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)N1C[C@@H](N(C)C)[C@@H](C)C1.
What is the InChIKey of 5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is QVOADKASIRTTFY-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-10-6-11(2)15(23(17,21)22)7-13(10)16(20)19-8-12(3)14(9-19)18(4)5/h6-7,12,14H,8-9H2,1-5H3,(H2,17,21,22)/t12-,14+/m0/s1.
What are the key properties of 5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide?
5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 339.46 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 96513249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).