2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide

C12H12N2O5S — CID 16757129

IUPAC2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC1CO1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5S/c1-2-7-13(8-10-9-19-10)20(17,18)12-6-4-3-5-11(12)14(15)16/h1,3-6,10H,7-9H2
InChIKeyOFASQEKQMZYPAE-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.62
Rot. Bonds6

About 2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide

2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 16757129) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID16757129
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC1CO1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5S/c1-2-7-13(8-10-9-19-10)20(17,18)12-6-4-3-5-11(12)14(15)16/h1,3-6,10H,7-9H2
InChIKeyOFASQEKQMZYPAE-UHFFFAOYSA-N
XLogP0.62
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.62
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-[[(2R)-oxiran-2-yl]methyl]-N-phenylbenzenesulfonamide
CID 847208
2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide
CID 58097192
2-nitro-N-(oxiran-2-ylmethyl)-N-[[(2R)-oxiran-2-yl]methyl]aniline
CID 20689597
N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide
CID 55913300
N-[(1R)-1H-inden-1-yl]-2-nitro-N-prop-2-ynylbenzenesulfonamide
CID 141181575
methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate
CID 10665934
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate
CID 86601484
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide (CID 16757129) is 2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC1CO1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is OFASQEKQMZYPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-2-7-13(8-10-9-19-10)20(17,18)12-6-4-3-5-11(12)14(15)16/h1,3-6,10H,7-9H2.
What are the key properties of 2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide?
2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 296.30 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 16757129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).