5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide

C9H13ClN2O5S2 — CID 80742459

IUPAC5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide
SMILESCC(C)[C@@H](CO)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H13ClN2O5S2/c1-5(2)6(4-13)11-19(16,17)8-3-7(12(14)15)9(10)18-8/h3,5-6,11,13H,4H2,1-2H3/t6-/m1/s1
InChIKeyRHNVHFJKIPEJRX-ZCFIWIBFSA-N
MW328.80 g/mol
LogP1.60
Rot. Bonds6

About 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide

5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide (PubChem CID 80742459) has the molecular formula C9H13ClN2O5S2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide
PubChem CID80742459
Molecular FormulaC9H13ClN2O5S2
Molecular Weight328.80 g/mol
Exact Mass328.00
IUPAC Name5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide
SMILESCC(C)[C@@H](CO)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H13ClN2O5S2/c1-5(2)6(4-13)11-19(16,17)8-3-7(12(14)15)9(10)18-8/h3,5-6,11,13H,4H2,1-2H3/t6-/m1/s1
InChIKeyRHNVHFJKIPEJRX-ZCFIWIBFSA-N
XLogP1.60
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.60
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-(1-aminopropan-2-yl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742339
5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80741832
5-chloro-N-(1-cyclopropylethyl)-4-nitrothiophene-2-sulfonamide
CID 80742232
(2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824052
5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80736166
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
N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742542
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
5-chloro-4-nitro-N-(1-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 80742301
5-chloro-N-(2-methoxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102697574
2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 79245919

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide (CID 80742459) is 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide is CC(C)[C@@H](CO)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is RHNVHFJKIPEJRX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13ClN2O5S2/c1-5(2)6(4-13)11-19(16,17)8-3-7(12(14)15)9(10)18-8/h3,5-6,11,13H,4H2,1-2H3/t6-/m1/s1.
What are the key properties of 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide?
5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 328.80 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80742459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).