(2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C16H17N3O6S2 — CID 41397946

IUPAC(2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C16H17N3O6S2/c1-25-14-7-6-11(19(21)22)10-12(14)17-16(20)13-4-2-8-18(13)27(23,24)15-5-3-9-26-15/h3,5-7,9-10,13H,2,4,8H2,1H3,(H,17,20)/t13-/m1/s1
InChIKeyHFFCGIOYWDWNNK-CYBMUJFWSA-N
MW411.46 g/mol
LogP2.46
Rot. Bonds6

About (2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

(2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 41397946) has the molecular formula C16H17N3O6S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID41397946
Molecular FormulaC16H17N3O6S2
Molecular Weight411.46 g/mol
Exact Mass411.06
IUPAC Name(2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C16H17N3O6S2/c1-25-14-7-6-11(19(21)22)10-12(14)17-16(20)13-4-2-8-18(13)27(23,24)15-5-3-9-26-15/h3,5-7,9-10,13H,2,4,8H2,1H3,(H,17,20)/t13-/m1/s1
InChIKeyHFFCGIOYWDWNNK-CYBMUJFWSA-N
XLogP2.46
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789867
(3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55937552
N-(2-methoxyphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341707
N-(2-methoxy-4-nitrophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830547
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
CID 92665117
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 108745181
(3R)-N-(2-methoxy-5-nitrophenyl)-1-methylpiperidine-3-carboxamide
CID 99970147
(2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41397873
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830699
(2R)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 92500032
N-(3,4-dimethylphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341686
(2S)-N-(3-fluoro-5-nitrophenyl)sulfonyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 166343193

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 41397946) is (2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of (2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is HFFCGIOYWDWNNK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N3O6S2/c1-25-14-7-6-11(19(21)22)10-12(14)17-16(20)13-4-2-8-18(13)27(23,24)15-5-3-9-26-15/h3,5-7,9-10,13H,2,4,8H2,1H3,(H,17,20)/t13-/m1/s1.
What are the key properties of (2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
(2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 41397946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).