4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide

C16H17NO3S — CID 42599302

IUPAC4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC#CCCC=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO3S/c1-3-12-17(13-6-4-5-7-14-18)21(19,20)16-10-8-15(2)9-11-16/h1,8-11,14H,5,7,12-13H2,2H3
InChIKeyAZHWOOSDQIRMBC-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.60
Rot. Bonds6

About 4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide

4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 42599302) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID42599302
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC#CCCC=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17NO3S/c1-3-12-17(13-6-4-5-7-14-18)21(19,20)16-10-8-15(2)9-11-16/h1,8-11,14H,5,7,12-13H2,2H3
InChIKeyAZHWOOSDQIRMBC-UHFFFAOYSA-N
XLogP1.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide 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-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 102243154
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135038237
N-(3-ethoxy-2-hydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 102326688
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide
CID 122402009
N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 10871520
N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide
CID 10980778
4-methyl-N,N-bis(5-triethylsilylpenta-2,4-diynyl)benzenesulfonamide
CID 102584689
N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide (CID 42599302) is 4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC#CCCC=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is AZHWOOSDQIRMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-12-17(13-6-4-5-7-14-18)21(19,20)16-10-8-15(2)9-11-16/h1,8-11,14H,5,7,12-13H2,2H3.
What are the key properties of 4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 303.38 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 42599302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).