(2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C13H19N3O4S2 — CID 94799718

IUPAC(2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCC(=O)NCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C13H19N3O4S2/c1-10(17)14-6-7-15-13(18)11-4-2-8-16(11)22(19,20)12-5-3-9-21-12/h3,5,9,11H,2,4,6-8H2,1H3,(H,14,17)(H,15,18)/t11-/m0/s1
InChIKeyJJFUACIACOOJCJ-NSHDSACASA-N
MW345.45 g/mol
LogP0.15
Rot. Bonds6

About (2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

(2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 94799718) has the molecular formula C13H19N3O4S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID94799718
Molecular FormulaC13H19N3O4S2
Molecular Weight345.45 g/mol
Exact Mass345.08
IUPAC Name(2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCC(=O)NCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C13H19N3O4S2/c1-10(17)14-6-7-15-13(18)11-4-2-8-16(11)22(19,20)12-5-3-9-21-12/h3,5,9,11H,2,4,6-8H2,1H3,(H,14,17)(H,15,18)/t11-/m0/s1
InChIKeyJJFUACIACOOJCJ-NSHDSACASA-N
XLogP0.15
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 94799719
N-(3-aminopropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 119405132
N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 71684075
(2R)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 52512502
(2S)-N-[(2R)-2-(dimethylamino)propyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 95273287
N-(2-pyrrolidin-3-ylethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 119533743
N-(2-piperidin-3-ylethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 119555303
N-cyclohexyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110285845
N-(3,4-dimethylphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341686
(2S)-N-[(3-chlorophenyl)methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 95595336
(2R)-4-methyl-2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 119363680
(2S)-N-(4-fluorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614841

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 94799718) is (2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is CC(=O)NCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of (2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is JJFUACIACOOJCJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O4S2/c1-10(17)14-6-7-15-13(18)11-4-2-8-16(11)22(19,20)12-5-3-9-21-12/h3,5,9,11H,2,4,6-8H2,1H3,(H,14,17)(H,15,18)/t11-/m0/s1.
What are the key properties of (2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-acetamidoethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 94799718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).