3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide

C14H14N2O4S2 — CID 2966893

IUPAC3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCSc2ccccc2)c1
InChIInChI=1S/C14H14N2O4S2/c17-16(18)12-5-4-8-14(11-12)22(19,20)15-9-10-21-13-6-2-1-3-7-13/h1-8,11,15H,9-10H2
InChIKeyXULYLEINIBDULO-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.67
Rot. Bonds7

About 3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide

3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide (PubChem CID 2966893) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
PubChem CID2966893
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Name3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCSc2ccccc2)c1
InChIInChI=1S/C14H14N2O4S2/c17-16(18)12-5-4-8-14(11-12)22(19,20)15-9-10-21-13-6-2-1-3-7-13/h1-8,11,15H,9-10H2
InChIKeyXULYLEINIBDULO-UHFFFAOYSA-N
XLogP2.67
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide
CID 121112304
4-[(3-nitrophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)benzamide
CID 27828970
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
3-nitro-N-octylbenzenesulfonamide
CID 19681347
3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710
1-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60682075
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide
CID 18588329
2-(diethylamino)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-2-phenylacetamide
CID 56552597

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide (CID 2966893) is 3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCSc2ccccc2)c1.
What is the InChIKey of 3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide?
The InChIKey is XULYLEINIBDULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c17-16(18)12-5-4-8-14(11-12)22(19,20)15-9-10-21-13-6-2-1-3-7-13/h1-8,11,15H,9-10H2.
What are the key properties of 3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide?
3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide has a molecular weight of 338.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 2966893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).