2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide

C12H15ClN2O2S — CID 106208461

IUPAC2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C12H15ClN2O2S/c1-2-3-4-5-8-15-18(16,17)12-9-10(13)6-7-11(12)14/h1,6-7,9,15H,3-5,8,14H2
InChIKeyURYLMSOFYOFQQE-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.00
Rot. Bonds6

About 2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide

2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide (PubChem CID 106208461) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide
PubChem CID106208461
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C12H15ClN2O2S/c1-2-3-4-5-8-15-18(16,17)12-9-10(13)6-7-11(12)14/h1,6-7,9,15H,3-5,8,14H2
InChIKeyURYLMSOFYOFQQE-UHFFFAOYSA-N
XLogP2.00
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.00
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

2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide
CID 114158353
3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 106208427
2-amino-5-chloro-N-hexylbenzenesulfonamide
CID 61108372
4-chloro-N-hex-5-ynylbenzenesulfonamide
CID 103756879
5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 106208464
2-amino-5-chloro-N-(2-sulfamoylethyl)benzenesulfonamide
CID 54888381
3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide
CID 114159860
2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide
CID 114159863
2-amino-5-chloro-N-(3-propoxypropyl)benzenesulfonamide
CID 82940052
2,5-difluoro-N-pent-4-ynylbenzenesulfonamide
CID 103698123
2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
CID 104919304
5-chloro-N-hex-5-ynylthiophene-2-sulfonamide
CID 103756996

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide?
The IUPAC name of 2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide (CID 106208461) is 2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide.
What is the SMILES notation for 2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide?
The canonical SMILES for 2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide is C#CCCCCNS(=O)(=O)c1cc(Cl)ccc1N.
What is the InChIKey of 2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide?
The InChIKey is URYLMSOFYOFQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-2-3-4-5-8-15-18(16,17)12-9-10(13)6-7-11(12)14/h1,6-7,9,15H,3-5,8,14H2.
What are the key properties of 2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide?
2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide has a molecular weight of 286.78 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide is sourced from PubChem (CID 106208461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).