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

C10H10N2O4S — CID 9356117

IUPAC4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O4S/c1-3-6-11-17(15,16)9-5-4-8(2)10(7-9)12(13)14/h1,4-5,7,11H,6H2,2H3
InChIKeySANCFGAHTAYLBQ-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.81
Rot. Bonds4

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

4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 9356117) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
PubChem CID9356117
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O4S/c1-3-6-11-17(15,16)9-5-4-8(2)10(7-9)12(13)14/h1,4-5,7,11H,6H2,2H3
InChIKeySANCFGAHTAYLBQ-UHFFFAOYSA-N
XLogP0.81
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 60681266
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide (CID 9356117) is 4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is SANCFGAHTAYLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-3-6-11-17(15,16)9-5-4-8(2)10(7-9)12(13)14/h1,4-5,7,11H,6H2,2H3.
What are the key properties of 4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide?
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 254.27 g/mol, XLogP of 0.81, 4 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-ynylbenzenesulfonamide is sourced from PubChem (CID 9356117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).