5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide

C10H15ClN2O4S2 — CID 80742645

IUPAC5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
SMILESCC(C)CCN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C10H15ClN2O4S2/c1-7(2)4-5-12(3)19(16,17)9-6-8(13(14)15)10(11)18-9/h6-7H,4-5H2,1-3H3
InChIKeyYNHNUBLJUWLSOU-UHFFFAOYSA-N
MW326.83 g/mol
LogP2.98
Rot. Bonds6

About 5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide

5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80742645) has the molecular formula C10H15ClN2O4S2 and a molecular weight of 326.83 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
PubChem CID80742645
Molecular FormulaC10H15ClN2O4S2
Molecular Weight326.83 g/mol
Exact Mass326.02
IUPAC Name5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
SMILESCC(C)CCN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C10H15ClN2O4S2/c1-7(2)4-5-12(3)19(16,17)9-6-8(13(14)15)10(11)18-9/h6-7H,4-5H2,1-3H3
InChIKeyYNHNUBLJUWLSOU-UHFFFAOYSA-N
XLogP2.98
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-amino-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80746926
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 80742566
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
methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate
CID 80742032
5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 112729909
5-chloro-N-cyclopropyl-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80741766
5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80736166
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80735745
4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 61067946
5-chloro-N-cyclohexyl-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80742364
4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide
CID 115421903

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide (CID 80742645) is 5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide is CC(C)CCN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is YNHNUBLJUWLSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O4S2/c1-7(2)4-5-12(3)19(16,17)9-6-8(13(14)15)10(11)18-9/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide?
5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 326.83 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80742645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).