N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide

C15H16N2O4S2 — CID 100518669

IUPACN-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide
SMILESCCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C15H16N2O4S2/c1-3-16(12-5-4-6-13(11-12)17(18)19)23(20,21)15-9-7-14(22-2)8-10-15/h4-11H,3H2,1-2H3
InChIKeyIBSBENYHEINBEF-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.53
Rot. Bonds6

About N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide

N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 100518669) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide
PubChem CID100518669
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC NameN-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide
SMILESCCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C15H16N2O4S2/c1-3-16(12-5-4-6-13(11-12)17(18)19)23(20,21)15-9-7-14(22-2)8-10-15/h4-11H,3H2,1-2H3
InChIKeyIBSBENYHEINBEF-UHFFFAOYSA-N
XLogP3.53
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.53
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'}

Analyze N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide
CID 100521520
2,5-dichloro-N-ethyl-N-(3-nitrophenyl)benzenesulfonamide
CID 100508533
N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 100520801
N-(3-chloro-4-methylphenyl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 100517948
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide
CID 28591624
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 100517507
N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 94622914
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide
CID 100522809
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 3133112

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide (CID 100518669) is N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide is CCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide?
The InChIKey is IBSBENYHEINBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-3-16(12-5-4-6-13(11-12)17(18)19)23(20,21)15-9-7-14(22-2)8-10-15/h4-11H,3H2,1-2H3.
What are the key properties of N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide?
N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide has a molecular weight of 352.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 100518669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).