N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide

C13H14N2O4S2 — CID 110733501

IUPACN-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESCN(CCc1cccs1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O4S2/c1-14(8-7-12-5-3-9-20-12)21(18,19)13-6-2-4-11(10-13)15(16)17/h2-6,9-10H,7-8H2,1H3
InChIKeyHBLKWLGTMLMVFE-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.52
Rot. Bonds6

About N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide

N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide (PubChem CID 110733501) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
PubChem CID110733501
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC NameN-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
SMILESCN(CCc1cccs1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O4S2/c1-14(8-7-12-5-3-9-20-12)21(18,19)13-6-2-4-11(10-13)15(16)17/h2-6,9-10H,7-8H2,1H3
InChIKeyHBLKWLGTMLMVFE-UHFFFAOYSA-N
XLogP2.52
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.52
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

3-(hydroxymethyl)-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 79488125
3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90611161
3,4-dimethoxy-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733478
4-(chloromethyl)-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 79494682
5-amino-N-methyl-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 80728258
5-(aminomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)thiophene-3-sulfonamide
CID 79488304
4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide
CID 79491705
3-amino-5-fluoro-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 79475968
2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046945
N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 8891186
N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide
CID 112769113
N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid
CID 126460321

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide (CID 110733501) is N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide is CN(CCc1cccs1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
The InChIKey is HBLKWLGTMLMVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-14(8-7-12-5-3-9-20-12)21(18,19)13-6-2-4-11(10-13)15(16)17/h2-6,9-10H,7-8H2,1H3.
What are the key properties of N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide?
N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide has a molecular weight of 326.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 110733501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).