N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide

C23H22INO3S — CID 46930946

IUPACN-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#Cc2ccccc2C#CI)CCCCCC=O)cc1
InChIInChI=1S/C23H22INO3S/c1-20-10-12-23(13-11-20)29(27,28)25(17-6-2-3-7-19-26)18-15-22-9-5-4-8-21(22)14-16-24/h4-5,8-13,19H,2-3,6-7,17H2,1H3
InChIKeySPCOXBHLKIFMTC-UHFFFAOYSA-N
MW519.40 g/mol
LogP4.50
Rot. Bonds8

About N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide

N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide (PubChem CID 46930946) has the molecular formula C23H22INO3S and a molecular weight of 519.40 g/mol. Its IUPAC name is N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide
PubChem CID46930946
Molecular FormulaC23H22INO3S
Molecular Weight519.40 g/mol
Exact Mass519.04
IUPAC NameN-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#Cc2ccccc2C#CI)CCCCCC=O)cc1
InChIInChI=1S/C23H22INO3S/c1-20-10-12-23(13-11-20)29(27,28)25(17-6-2-3-7-19-26)18-15-22-9-5-4-8-21(22)14-16-24/h4-5,8-13,19H,2-3,6-7,17H2,1H3
InChIKeySPCOXBHLKIFMTC-UHFFFAOYSA-N
XLogP4.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 54.50
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': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-prop-1-ynyl-N-(2-prop-1-ynylphenyl)benzenesulfonamide
CID 50936629
N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide
CID 71608290
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102434474
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
N-butyl-N-cyano-4-methylbenzenesulfonamide
CID 135043115
N-[(Z)-4-[dimethyl(phenyl)silyl]but-3-enyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 101488130
N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide
CID 44631649
N-[4-[3-[benzyl-[3-[4-formamidobutyl-(4-methylphenyl)sulfonylamino]propyl]amino]propyl-(4-methylphenyl)sulfonylamino]butyl]formamide
CID 23242802
N-(2-fluoroprop-2-enyl)-4-methyl-N-undec-10-enylbenzenesulfonamide
CID 16723589
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide?
The IUPAC name of N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide (CID 46930946) is N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide?
The canonical SMILES for N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C#Cc2ccccc2C#CI)CCCCCC=O)cc1.
What is the InChIKey of N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide?
The InChIKey is SPCOXBHLKIFMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22INO3S/c1-20-10-12-23(13-11-20)29(27,28)25(17-6-2-3-7-19-26)18-15-22-9-5-4-8-21(22)14-16-24/h4-5,8-13,19H,2-3,6-7,17H2,1H3.
What are the key properties of N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide?
N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide has a molecular weight of 519.40 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide is sourced from PubChem (CID 46930946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).