2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid

C10H13ClN2O6S2 — CID 80735306

IUPAC2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1)C(=O)O
InChIInChI=1S/C10H13ClN2O6S2/c1-3-4-10(2,9(14)15)12-21(18,19)7-5-6(13(16)17)8(11)20-7/h5,12H,3-4H2,1-2H3,(H,14,15)
InChIKeyCGWZOCGWZUTBOR-UHFFFAOYSA-N
MW356.81 g/mol
LogP2.23
Rot. Bonds7

About 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid

2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid (PubChem CID 80735306) has the molecular formula C10H13ClN2O6S2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid
PubChem CID80735306
Molecular FormulaC10H13ClN2O6S2
Molecular Weight356.81 g/mol
Exact Mass355.99
IUPAC Name2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1)C(=O)O
InChIInChI=1S/C10H13ClN2O6S2/c1-3-4-10(2,9(14)15)12-21(18,19)7-5-6(13(16)17)8(11)20-7/h5,12H,3-4H2,1-2H3,(H,14,15)
InChIKeyCGWZOCGWZUTBOR-UHFFFAOYSA-N
XLogP2.23
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-tert-butyl-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetamide
CID 115356229
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide
CID 106143626
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-N-propylpropanamide
CID 112729900
5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80741832
ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
CID 80742234
2-[(3,4-dichlorophenyl)sulfonylamino]-2-methylpentanoic acid
CID 43619247
N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
CID 80746901
5-chloro-4-nitrothiophene-2-sulfonic acid;silver
CID 76602645
(2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824052
ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
CID 80741913
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 107835282

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid (CID 80735306) is 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid is CCCC(C)(NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1)C(=O)O.
What is the InChIKey of 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid?
The InChIKey is CGWZOCGWZUTBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O6S2/c1-3-4-10(2,9(14)15)12-21(18,19)7-5-6(13(16)17)8(11)20-7/h5,12H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid?
2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid has a molecular weight of 356.81 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid is sourced from PubChem (CID 80735306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).