5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide

C12H17ClN2O4S2 — CID 112729909

IUPAC5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide
SMILESCN(CC1CCCCC1)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C12H17ClN2O4S2/c1-14(8-9-5-3-2-4-6-9)21(18,19)11-7-10(15(16)17)12(13)20-11/h7,9H,2-6,8H2,1H3
InChIKeyUYOBKMHLTKFCSI-UHFFFAOYSA-N
MW352.87 g/mol
LogP3.51
Rot. Bonds5

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

5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide (PubChem CID 112729909) has the molecular formula C12H17ClN2O4S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide
PubChem CID112729909
Molecular FormulaC12H17ClN2O4S2
Molecular Weight352.87 g/mol
Exact Mass352.03
IUPAC Name5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide
SMILESCN(CC1CCCCC1)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C12H17ClN2O4S2/c1-14(8-9-5-3-2-4-6-9)21(18,19)11-7-10(15(16)17)12(13)20-11/h7,9H,2-6,8H2,1H3
InChIKeyUYOBKMHLTKFCSI-UHFFFAOYSA-N
XLogP3.51
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide (CID 112729909) is 5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide is CN(CC1CCCCC1)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide?
The InChIKey is UYOBKMHLTKFCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S2/c1-14(8-9-5-3-2-4-6-9)21(18,19)11-7-10(15(16)17)12(13)20-11/h7,9H,2-6,8H2,1H3.
What are the key properties of 5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide?
5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide has a molecular weight of 352.87 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 112729909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).