2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide

C16H16N2O5S — CID 58097192

IUPAC2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(CCC1CO1)c1ccccc1
InChIInChI=1S/C16H16N2O5S/c19-18(20)15-8-4-5-9-16(15)24(21,22)17(11-10-14-12-23-14)13-6-2-1-3-7-13/h1-9,14H,10-12H2
InChIKeyXIDDVZRBDBCZBI-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.58
Rot. Bonds7

About 2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide

2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide (PubChem CID 58097192) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide
PubChem CID58097192
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(CCC1CO1)c1ccccc1
InChIInChI=1S/C16H16N2O5S/c19-18(20)15-8-4-5-9-16(15)24(21,22)17(11-10-14-12-23-14)13-6-2-1-3-7-13/h1-9,14H,10-12H2
InChIKeyXIDDVZRBDBCZBI-UHFFFAOYSA-N
XLogP2.58
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.58
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-[[(2R)-oxiran-2-yl]methyl]-N-phenylbenzenesulfonamide
CID 847208
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
2-nitro-N-phenyl-N-(3-trimethoxysilylpropyl)benzenesulfonamide
CID 90145322
3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50890349
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide
CID 16757129
N-[3-(4-benzoylpiperidin-1-yl)propyl]-2-nitro-N-phenylbenzenesulfonamide
CID 22026028
N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173687
N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide
CID 22276360
N-(2,6-difluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2209477
N-(cyclododecylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2854777

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide (CID 58097192) is 2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N(CCC1CO1)c1ccccc1.
What is the InChIKey of 2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide?
The InChIKey is XIDDVZRBDBCZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c19-18(20)15-8-4-5-9-16(15)24(21,22)17(11-10-14-12-23-14)13-6-2-1-3-7-13/h1-9,14H,10-12H2.
What are the key properties of 2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide?
2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide has a molecular weight of 348.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 58097192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).