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

C8H9ClN2O7S2 — CID 107835282

IUPAC4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
SMILESO=C(O)C(O)CCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H9ClN2O7S2/c9-7-4(11(15)16)3-6(19-7)20(17,18)10-2-1-5(12)8(13)14/h3,5,10,12H,1-2H2,(H,13,14)
InChIKeyMNVDOEGRYREJKR-UHFFFAOYSA-N
MW344.75 g/mol
LogP0.42
Rot. Bonds7

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

4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid (PubChem CID 107835282) has the molecular formula C8H9ClN2O7S2 and a molecular weight of 344.75 g/mol. Its IUPAC name is 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
PubChem CID107835282
Molecular FormulaC8H9ClN2O7S2
Molecular Weight344.75 g/mol
Exact Mass343.95
IUPAC Name4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
SMILESO=C(O)C(O)CCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H9ClN2O7S2/c9-7-4(11(15)16)3-6(19-7)20(17,18)10-2-1-5(12)8(13)14/h3,5,10,12H,1-2H2,(H,13,14)
InChIKeyMNVDOEGRYREJKR-UHFFFAOYSA-N
XLogP0.42
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 50.42
H-Bond Donors ≤ 53
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

5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 106245241
(2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 103215118
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid
CID 80742029
(2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824052
5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide
CID 106235500
5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80742040
(2S)-4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934085
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
CID 80741913
5-chloro-N-[2-(methylsulfamoyl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106336240

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid (CID 107835282) is 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid is O=C(O)C(O)CCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid?
The InChIKey is MNVDOEGRYREJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O7S2/c9-7-4(11(15)16)3-6(19-7)20(17,18)10-2-1-5(12)8(13)14/h3,5,10,12H,1-2H2,(H,13,14).
What are the key properties of 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid?
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid has a molecular weight of 344.75 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107835282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).