5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide

C13H17ClN2O2S — CID 106208464

IUPAC5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(N)c(Cl)cc1C
InChIInChI=1S/C13H17ClN2O2S/c1-3-4-5-6-7-16-19(17,18)13-9-12(15)11(14)8-10(13)2/h1,8-9,16H,4-7,15H2,2H3
InChIKeyKCGBCABZGIHCPZ-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.31
Rot. Bonds6

About 5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide

5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide (PubChem CID 106208464) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
PubChem CID106208464
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(N)c(Cl)cc1C
InChIInChI=1S/C13H17ClN2O2S/c1-3-4-5-6-7-16-19(17,18)13-9-12(15)11(14)8-10(13)2/h1,8-9,16H,4-7,15H2,2H3
InChIKeyKCGBCABZGIHCPZ-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

5-[(5-amino-4-chloro-2-methylphenyl)sulfonylamino]pentanamide
CID 106233651
4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255
3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 106208427
2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide
CID 106208461
5-amino-4-chloro-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzenesulfonamide
CID 106308667
5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 113255940
2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
CID 104919304
2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide
CID 114158353
3-[2-[(5-amino-4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 83108751
3-amino-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159874
5-amino-2-chloro-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324554
N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide
CID 56765741

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide (CID 106208464) is 5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide is C#CCCCCNS(=O)(=O)c1cc(N)c(Cl)cc1C.
What is the InChIKey of 5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide?
The InChIKey is KCGBCABZGIHCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-3-4-5-6-7-16-19(17,18)13-9-12(15)11(14)8-10(13)2/h1,8-9,16H,4-7,15H2,2H3.
What are the key properties of 5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide?
5-amino-4-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 5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 106208464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).