3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide

C11H12N2O4S — CID 60681266

IUPAC3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4S/c1-4-5-12-18(16,17)10-6-8(2)9(3)11(7-10)13(14)15/h1,6-7,12H,5H2,2-3H3
InChIKeyXEKFTDHLMUGEMV-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.12
Rot. Bonds4

About 3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide

3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 60681266) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
PubChem CID60681266
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4S/c1-4-5-12-18(16,17)10-6-8(2)9(3)11(7-10)13(14)15/h1,6-7,12H,5H2,2-3H3
InChIKeyXEKFTDHLMUGEMV-UHFFFAOYSA-N
XLogP1.12
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.12
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'}

Analyze 3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310
3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 114616487
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 62667028
3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674294
N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 106229038
N-ethoxy-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 60700382
N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 66108645
N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 115301303

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide (CID 60681266) is 3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is XEKFTDHLMUGEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-4-5-12-18(16,17)10-6-8(2)9(3)11(7-10)13(14)15/h1,6-7,12H,5H2,2-3H3.
What are the key properties of 3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide?
3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 268.29 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 60681266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).