5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide

C10H15ClN2O5S2 — CID 106143626

IUPAC5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide
SMILESCC(C)(CCO)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C10H15ClN2O5S2/c1-10(2,3-4-14)6-12-20(17,18)8-5-7(13(15)16)9(11)19-8/h5,12,14H,3-4,6H2,1-2H3
InChIKeyVRZCLGAGRWNYOG-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.00
Rot. Bonds7

About 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide

5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 106143626) has the molecular formula C10H15ClN2O5S2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide
PubChem CID106143626
Molecular FormulaC10H15ClN2O5S2
Molecular Weight342.83 g/mol
Exact Mass342.01
IUPAC Name5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide
SMILESCC(C)(CCO)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C10H15ClN2O5S2/c1-10(2,3-4-14)6-12-20(17,18)8-5-7(13(15)16)9(11)19-8/h5,12,14H,3-4,6H2,1-2H3
InChIKeyVRZCLGAGRWNYOG-UHFFFAOYSA-N
XLogP2.00
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.00
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-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
CID 80742234
2,5-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)thiophene-3-sulfonamide
CID 113318751
4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 106143830
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-nitrobenzenesulfonamide
CID 106143674
2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-methylpentanoic acid
CID 80735306
ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
CID 80741913
5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80742040

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide (CID 106143626) is 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide is CC(C)(CCO)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is VRZCLGAGRWNYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O5S2/c1-10(2,3-4-14)6-12-20(17,18)8-5-7(13(15)16)9(11)19-8/h5,12,14H,3-4,6H2,1-2H3.
What are the key properties of 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide?
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 342.83 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 106143626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).