4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid

C9H11ClN2O6S2 — CID 80742566

IUPAC4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H11ClN2O6S2/c1-11(4-2-3-7(13)14)20(17,18)8-5-6(12(15)16)9(10)19-8/h5H,2-4H2,1H3,(H,13,14)
InChIKeyDHDKZEIHHBWNOC-UHFFFAOYSA-N
MW342.78 g/mol
LogP1.79
Rot. Bonds7

About 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid

4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid (PubChem CID 80742566) has the molecular formula C9H11ClN2O6S2 and a molecular weight of 342.78 g/mol. Its IUPAC name is 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid
PubChem CID80742566
Molecular FormulaC9H11ClN2O6S2
Molecular Weight342.78 g/mol
Exact Mass341.97
IUPAC Name4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H11ClN2O6S2/c1-11(4-2-3-7(13)14)20(17,18)8-5-6(12(15)16)9(10)19-8/h5H,2-4H2,1H3,(H,13,14)
InChIKeyDHDKZEIHHBWNOC-UHFFFAOYSA-N
XLogP1.79
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 51.79
H-Bond Donors ≤ 51
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

5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80742645
methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate
CID 80742032
3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106915188
N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80742614
5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 112729909
5-chloro-N-cyclopropyl-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80741766
4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid
CID 43351477
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80735745
4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 43090805
5-chloro-N-cyclohexyl-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80742364
5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102861554
5-chloro-4-nitrothiophene-2-sulfonic acid;silver
CID 76602645

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid (CID 80742566) is 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid?
The InChIKey is DHDKZEIHHBWNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O6S2/c1-11(4-2-3-7(13)14)20(17,18)8-5-6(12(15)16)9(10)19-8/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid?
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid has a molecular weight of 342.78 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 80742566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).