4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide

C13H15ClN2O4S — CID 106898869

IUPAC4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C13H15ClN2O4S/c1-4-6-10(5-2)15-21(19,20)13-8-12(16(17)18)11(14)7-9(13)3/h2,7-8,10,15H,4,6H2,1,3H3
InChIKeyRZCKZOCHISNMNH-UHFFFAOYSA-N
MW330.79 g/mol
LogP2.64
Rot. Bonds6

About 4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide

4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 106898869) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
PubChem CID106898869
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C13H15ClN2O4S/c1-4-6-10(5-2)15-21(19,20)13-8-12(16(17)18)11(14)7-9(13)3/h2,7-8,10,15H,4,6H2,1,3H3
InChIKeyRZCKZOCHISNMNH-UHFFFAOYSA-N
XLogP2.64
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.64
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 4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide 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-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754467
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173
N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 106229038
4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide
CID 114416454
2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106898810
2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224222
4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106228954

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide (CID 106898869) is 4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide is C#CC(CCC)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.
What is the InChIKey of 4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is RZCKZOCHISNMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-4-6-10(5-2)15-21(19,20)13-8-12(16(17)18)11(14)7-9(13)3/h2,7-8,10,15H,4,6H2,1,3H3.
What are the key properties of 4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide?
4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 330.79 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 106898869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).