4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide

C38H32N2O4S4 — CID 11115205

IUPAC4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2SCC#Cc2cccc(C#CCSc3ccccc3NS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C38H32N2O4S4/c1-29-18-22-33(23-19-29)47(41,42)39-35-14-3-5-16-37(35)45-26-8-12-31-10-7-11-32(28-31)13-9-27-46-38-17-6-4-15-36(38)40-48(43,44)34-24-20-30(2)21-25-34/h3-7,10-11,14-25,28,39-40H,26-27H2,1-2H3
InChIKeyJDJRXUBAPARNDZ-UHFFFAOYSA-N
MW708.95 g/mol
LogP8.19
Rot. Bonds10

About 4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide

4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide (PubChem CID 11115205) has the molecular formula C38H32N2O4S4 and a molecular weight of 708.95 g/mol. Its IUPAC name is 4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide
PubChem CID11115205
Molecular FormulaC38H32N2O4S4
Molecular Weight708.95 g/mol
Exact Mass708.12
IUPAC Name4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2SCC#Cc2cccc(C#CCSc3ccccc3NS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C38H32N2O4S4/c1-29-18-22-33(23-19-29)47(41,42)39-35-14-3-5-16-37(35)45-26-8-12-31-10-7-11-32(28-31)13-9-27-46-38-17-6-4-15-36(38)40-48(43,44)34-24-20-30(2)21-25-34/h3-7,10-11,14-25,28,39-40H,26-27H2,1-2H3
InChIKeyJDJRXUBAPARNDZ-UHFFFAOYSA-N
XLogP8.19
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.95
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzenesulfonamide
CID 16615645
N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 172728368
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 60813404
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide
CID 6969563
2-[3-(4-methylphenyl)prop-2-ynylsulfanyl]aniline
CID 101032399
4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]diazenyl]phenyl]benzenesulfonamide
CID 102274853
N-[2-(4-chlorophenyl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 22202175
4-ethoxy-N-(2-ethylsulfanylphenyl)benzenesulfonamide
CID 30396497
3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide
CID 8823884
N-(2-ethylsulfanylphenyl)-4-methylsulfanylbenzenesulfonamide
CID 28570483
3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 175468998

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide (CID 11115205) is 4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2SCC#Cc2cccc(C#CCSc3ccccc3NS(=O)(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide?
The InChIKey is JDJRXUBAPARNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O4S4/c1-29-18-22-33(23-19-29)47(41,42)39-35-14-3-5-16-37(35)45-26-8-12-31-10-7-11-32(28-31)13-9-27-46-38-17-6-4-15-36(38)40-48(43,44)34-24-20-30(2)21-25-34/h3-7,10-11,14-25,28,39-40H,26-27H2,1-2H3.
What are the key properties of 4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide?
4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide has a molecular weight of 708.95 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 11115205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).