2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide

C10H12N2O4S — CID 14451036

IUPAC2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C10H12N2O4S/c1-3-6-11-17(15,16)10-7-9(12(13)14)5-4-8(10)2/h3-5,7,11H,1,6H2,2H3
InChIKeyJNWOWAYNNJOHJZ-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.37
Rot. Bonds5

About 2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide

2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 14451036) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID14451036
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C10H12N2O4S/c1-3-6-11-17(15,16)10-7-9(12(13)14)5-4-8(10)2/h3-5,7,11H,1,6H2,2H3
InChIKeyJNWOWAYNNJOHJZ-UHFFFAOYSA-N
XLogP1.37
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119989671
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 129359712
N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 119958870
2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide
CID 162727235

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide (CID 14451036) is 2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is JNWOWAYNNJOHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-3-6-11-17(15,16)10-7-9(12(13)14)5-4-8(10)2/h3-5,7,11H,1,6H2,2H3.
What are the key properties of 2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide?
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 256.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 14451036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).