5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide

C12H19ClN2O4S2 — CID 80736166

IUPAC5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide
SMILESCC(C)CCCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C12H19ClN2O4S2/c1-8(2)5-4-6-9(3)14-21(18,19)11-7-10(15(16)17)12(13)20-11/h7-9,14H,4-6H2,1-3H3
InChIKeyAFIUWAXIBPTBAB-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.80
Rot. Bonds8

About 5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide

5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80736166) has the molecular formula C12H19ClN2O4S2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide
PubChem CID80736166
Molecular FormulaC12H19ClN2O4S2
Molecular Weight354.88 g/mol
Exact Mass354.05
IUPAC Name5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide
SMILESCC(C)CCCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C12H19ClN2O4S2/c1-8(2)5-4-6-9(3)14-21(18,19)11-7-10(15(16)17)12(13)20-11/h7-9,14H,4-6H2,1-3H3
InChIKeyAFIUWAXIBPTBAB-UHFFFAOYSA-N
XLogP3.80
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.80
H-Bond Donors ≤ 51
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

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-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide
CID 80742459
5-chloro-N-(1-cyclopropylethyl)-4-nitrothiophene-2-sulfonamide
CID 80742232
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
(2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824052
2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-N-propylpropanamide
CID 112729900
5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80742645
5-chloro-4-nitro-N-(1-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 80742301
2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103108335
5-chloro-N-(2-methoxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102697574

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide (CID 80736166) is 5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide is CC(C)CCCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is AFIUWAXIBPTBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O4S2/c1-8(2)5-4-6-9(3)14-21(18,19)11-7-10(15(16)17)12(13)20-11/h7-9,14H,4-6H2,1-3H3.
What are the key properties of 5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide?
5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 354.88 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80736166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).