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

C8H9ClN2O7S2 — CID 107824052

IUPAC(2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
SMILESO=C(O)[C@H](CCO)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H9ClN2O7S2/c9-7-5(11(15)16)3-6(19-7)20(17,18)10-4(1-2-12)8(13)14/h3-4,10,12H,1-2H2,(H,13,14)/t4-/m0/s1
InChIKeyBDOWFSMOKSJZAK-BYPYZUCNSA-N
MW344.75 g/mol
LogP0.42
Rot. Bonds7

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

(2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid (PubChem CID 107824052) has the molecular formula C8H9ClN2O7S2 and a molecular weight of 344.75 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
PubChem CID107824052
Molecular FormulaC8H9ClN2O7S2
Molecular Weight344.75 g/mol
Exact Mass343.95
IUPAC Name(2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
SMILESO=C(O)[C@H](CCO)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H9ClN2O7S2/c9-7-5(11(15)16)3-6(19-7)20(17,18)10-4(1-2-12)8(13)14/h3-4,10,12H,1-2H2,(H,13,14)/t4-/m0/s1
InChIKeyBDOWFSMOKSJZAK-BYPYZUCNSA-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

(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 107835282
5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide
CID 80742459
5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80741832
N-(1-aminopropan-2-yl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742339
5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80736166
4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
CID 61244982
2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-N-propylpropanamide
CID 112729900
2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103108335
5-chloro-N-(1-cyclopropylethyl)-4-nitrothiophene-2-sulfonamide
CID 80742232
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 61244233

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid (CID 107824052) is (2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid is O=C(O)[C@H](CCO)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of (2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid?
The InChIKey is BDOWFSMOKSJZAK-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H9ClN2O7S2/c9-7-5(11(15)16)3-6(19-7)20(17,18)10-4(1-2-12)8(13)14/h3-4,10,12H,1-2H2,(H,13,14)/t4-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid?
(2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-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 (2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107824052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).