4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide

C10H12N2O4S — CID 2889732

IUPAC4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4S/c1-3-6-11-17(15,16)9-5-4-8(2)10(7-9)12(13)14/h3-5,7,11H,1,6H2,2H3
InChIKeyWQSMGBDVLFQXLH-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.37
Rot. Bonds5

About 4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide

4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 2889732) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID2889732
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4S/c1-3-6-11-17(15,16)9-5-4-8(2)10(7-9)12(13)14/h3-5,7,11H,1,6H2,2H3
InChIKeyWQSMGBDVLFQXLH-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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide (CID 2889732) is 4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is WQSMGBDVLFQXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-3-6-11-17(15,16)9-5-4-8(2)10(7-9)12(13)14/h3-5,7,11H,1,6H2,2H3.
What are the key properties of 4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide?
4-methyl-3-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 4-methyl-3-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 2889732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).