4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide

C19H19NO2S — CID 122402009

IUPAC4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide
SMILES[2H]c1c([2H])c([2H])c(/C=C/CN(CC#C)S(=O)(=O)c2ccc(C)cc2)c([2H])c1[2H]
InChIInChI=1S/C19H19NO2S/c1-3-15-20(16-7-10-18-8-5-4-6-9-18)23(21,22)19-13-11-17(2)12-14-19/h1,4-14H,15-16H2,2H3/b10-7+/i4D,5D,6D,8D,9D
InChIKeyRPSOKXVCPNBLRU-HHACQMFLSA-N
MW330.46 g/mol
LogP3.33
Rot. Bonds6

About 4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide

4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 122402009) has the molecular formula C19H19NO2S and a molecular weight of 330.46 g/mol. Its IUPAC name is 4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID122402009
Molecular FormulaC19H19NO2S
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide
SMILES[2H]c1c([2H])c([2H])c(/C=C/CN(CC#C)S(=O)(=O)c2ccc(C)cc2)c([2H])c1[2H]
InChIInChI=1S/C19H19NO2S/c1-3-15-20(16-7-10-18-8-5-4-6-9-18)23(21,22)19-13-11-17(2)12-14-19/h1,4-14H,15-16H2,2H3/b10-7+/i4D,5D,6D,8D,9D
InChIKeyRPSOKXVCPNBLRU-HHACQMFLSA-N
XLogP3.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-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-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
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
4-methyl-N-(4-methylpenta-2,3-dienyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 46188827
N-(2-bromoprop-2-enyl)-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 163210393
4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 102243154
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
N-[(E)-but-2-enyl]-N-[(2E,4E)-hexa-2,4-dienyl]-4-methylbenzenesulfonamide
CID 101256221
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]benzenesulfonamide
CID 101398637
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide (CID 122402009) is 4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide is [2H]c1c([2H])c([2H])c(/C=C/CN(CC#C)S(=O)(=O)c2ccc(C)cc2)c([2H])c1[2H].
What is the InChIKey of 4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is RPSOKXVCPNBLRU-HHACQMFLSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-3-15-20(16-7-10-18-8-5-4-6-9-18)23(21,22)19-13-11-17(2)12-14-19/h1,4-14H,15-16H2,2H3/b10-7+/i4D,5D,6D,8D,9D.
What are the key properties of 4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide?
4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 330.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 122402009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).