4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide

C16H17NO3S — CID 102243154

IUPAC4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC#CCC(C)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO3S/c1-4-12-17(13-6-5-7-15(3)18)21(19,20)16-10-8-14(2)9-11-16/h1,8-11H,7,12-13H2,2-3H3
InChIKeyCFKNBFQGKGQGNP-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.60
Rot. Bonds5

About 4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide

4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 102243154) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID102243154
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC#CCC(C)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO3S/c1-4-12-17(13-6-5-7-15(3)18)21(19,20)16-10-8-14(2)9-11-16/h1,8-11H,7,12-13H2,2-3H3
InChIKeyCFKNBFQGKGQGNP-UHFFFAOYSA-N
XLogP1.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 42599302
N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135038237
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-(3-ethoxy-2-hydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 102326688
N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272293
4-methyl-N,N-bis(5-triethylsilylpenta-2,4-diynyl)benzenesulfonamide
CID 102584689
4-methyl-N-(4-methylphenyl)sulfonyl-N-(2-oxopropyl)benzenesulfonamide
CID 102235339
N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 11517249
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide (CID 102243154) is 4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC#CCC(C)=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is CFKNBFQGKGQGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-4-12-17(13-6-5-7-15(3)18)21(19,20)16-10-8-14(2)9-11-16/h1,8-11H,7,12-13H2,2-3H3.
What are the key properties of 4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 303.38 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 102243154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).