ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate

C26H29NO4S — CID 56588558

IUPACethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate
SMILESCCOC(=O)C(C)(C)CC#CCN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H29NO4S/c1-5-31-25(28)26(3,4)19-9-10-20-27(21-11-14-23-12-7-6-8-13-23)32(29,30)24-17-15-22(2)16-18-24/h6-8,12-13,15-18H,5,19-21H2,1-4H3
InChIKeyCHGPSGWKHICDJZ-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.02
Rot. Bonds7

About ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate

ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate (PubChem CID 56588558) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate
PubChem CID56588558
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Nameethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate
SMILESCCOC(=O)C(C)(C)CC#CCN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H29NO4S/c1-5-31-25(28)26(3,4)19-9-10-20-27(21-11-14-23-12-7-6-8-13-23)32(29,30)24-17-15-22(2)16-18-24/h6-8,12-13,15-18H,5,19-21H2,1-4H3
InChIKeyCHGPSGWKHICDJZ-UHFFFAOYSA-N
XLogP4.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate with MolForge

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Related Compounds

N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
CID 162416867
CID 162416867
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 71512182
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide
CID 24950668
N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 102334571
N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 162406563
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135036563

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate?
The IUPAC name of ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate (CID 56588558) is ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate.
What is the SMILES notation for ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate?
The canonical SMILES for ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate is CCOC(=O)C(C)(C)CC#CCN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate?
The InChIKey is CHGPSGWKHICDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-5-31-25(28)26(3,4)19-9-10-20-27(21-11-14-23-12-7-6-8-13-23)32(29,30)24-17-15-22(2)16-18-24/h6-8,12-13,15-18H,5,19-21H2,1-4H3.
What are the key properties of ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate?
ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate has a molecular weight of 451.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate is sourced from PubChem (CID 56588558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).