3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide

C13H17ClN2O2S — CID 106208427

IUPAC3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C13H17ClN2O2S/c1-3-4-5-6-7-16-19(17,18)13-9-11(14)8-12(15)10(13)2/h1,8-9,16H,4-7,15H2,2H3
InChIKeyNZMIDFUBTPKCGW-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.31
Rot. Bonds6

About 3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide

3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide (PubChem CID 106208427) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
PubChem CID106208427
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C13H17ClN2O2S/c1-3-4-5-6-7-16-19(17,18)13-9-11(14)8-12(15)10(13)2/h1,8-9,16H,4-7,15H2,2H3
InChIKeyNZMIDFUBTPKCGW-UHFFFAOYSA-N
XLogP2.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-chloro-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843473
2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide
CID 106208461
5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 106208464
3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 114380295
3-amino-5-fluoro-N-hex-5-ynyl-4-methylbenzenesulfonamide
CID 106208467
3-amino-5-chloro-N-[2-(ethylsulfamoyl)ethyl]-2-methylbenzenesulfonamide
CID 106333439
3-amino-5-chloro-N-(2-cyclopentylethyl)-2-methylbenzenesulfonamide
CID 114379038
3-amino-5-chloro-N-(2-cyclobutylethyl)-2-methylbenzenesulfonamide
CID 114380201
2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide
CID 114158353
3-[2-[(3-amino-5-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 114380073
3-amino-5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-2-methylbenzenesulfonamide
CID 114379407
3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159871

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide (CID 106208427) is 3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide is C#CCCCCNS(=O)(=O)c1cc(Cl)cc(N)c1C.
What is the InChIKey of 3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide?
The InChIKey is NZMIDFUBTPKCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-3-4-5-6-7-16-19(17,18)13-9-11(14)8-12(15)10(13)2/h1,8-9,16H,4-7,15H2,2H3.
What are the key properties of 3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide?
3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide has a molecular weight of 300.81 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 106208427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).