4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide

C23H25NO2S2 — CID 141122627

IUPAC4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(C(C)C)cc3)cc2)cc1
InChIInChI=1S/C23H25NO2S2/c1-17(2)20-8-6-19(7-9-20)16-27-22-12-10-21(11-13-22)24-28(25,26)23-14-4-18(3)5-15-23/h4-15,17,24H,16H2,1-3H3
InChIKeyCNPRIWWQQZIOHP-UHFFFAOYSA-N
MW411.59 g/mol
LogP6.21
Rot. Bonds7

About 4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide

4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide (PubChem CID 141122627) has the molecular formula C23H25NO2S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide
PubChem CID141122627
Molecular FormulaC23H25NO2S2
Molecular Weight411.59 g/mol
Exact Mass411.13
IUPAC Name4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(C(C)C)cc3)cc2)cc1
InChIInChI=1S/C23H25NO2S2/c1-17(2)20-8-6-19(7-9-20)16-27-22-12-10-21(11-13-22)24-28(25,26)23-14-4-18(3)5-15-23/h4-15,17,24H,16H2,1-3H3
InChIKeyCNPRIWWQQZIOHP-UHFFFAOYSA-N
XLogP6.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(4-butoxyphenyl)methylsulfanyl]phenyl]-4-methylbenzenesulfonamide
CID 141122630
N-[4-(furan-2-ylmethylsulfanyl)phenyl]-4-methylbenzenesulfonamide
CID 169371575
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-propan-2-ylbenzamide
CID 3628664
4-propan-2-yl-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202745
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414840
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126415995
4-(bromomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 65481186
4-(aminomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 16643195
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 94841476
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylbenzenesulfonamide
CID 1051878
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
4-methyl-N-[4-[(4-methylphenyl)methylamino]phenyl]benzenesulfonamide
CID 112982191

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide (CID 141122627) is 4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(C(C)C)cc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide?
The InChIKey is CNPRIWWQQZIOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S2/c1-17(2)20-8-6-19(7-9-20)16-27-22-12-10-21(11-13-22)24-28(25,26)23-14-4-18(3)5-15-23/h4-15,17,24H,16H2,1-3H3.
What are the key properties of 4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide?
4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide has a molecular weight of 411.59 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 141122627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).