2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide

C20H25NO3S2 — CID 90604731

IUPAC2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(Sc3ccccc3)CCOCC2)c(C)c1
InChIInChI=1S/C20H25NO3S2/c1-16-8-9-19(17(2)14-16)26(22,23)21-15-20(10-12-24-13-11-20)25-18-6-4-3-5-7-18/h3-9,14,21H,10-13,15H2,1-2H3
InChIKeyPPSADWXIXQCUFC-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.92
Rot. Bonds6

About 2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide

2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide (PubChem CID 90604731) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
PubChem CID90604731
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC Name2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(Sc3ccccc3)CCOCC2)c(C)c1
InChIInChI=1S/C20H25NO3S2/c1-16-8-9-19(17(2)14-16)26(22,23)21-15-20(10-12-24-13-11-20)25-18-6-4-3-5-7-18/h3-9,14,21H,10-13,15H2,1-2H3
InChIKeyPPSADWXIXQCUFC-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
CID 90523306
2,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
CID 110875704
N-[(4-phenylsulfanyloxan-4-yl)methyl]naphthalene-2-sulfonamide
CID 90523303
N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide
CID 90604751
4-methoxy-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
CID 90604736
1-phenyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]methanesulfonamide
CID 90604724
1-[[(2,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312080
2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
CID 27450272
2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
CID 90604589
2,4-dimethyl-N-[(1-thiophen-2-ylcyclopropyl)methyl]benzenesulfonamide
CID 30530525
N-[(1-aminocyclohexyl)methyl]-2,4-dimethylbenzenesulfonamide;hydrochloride
CID 119958873
N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604785

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide (CID 90604731) is 2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2(Sc3ccccc3)CCOCC2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
The InChIKey is PPSADWXIXQCUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-16-8-9-19(17(2)14-16)26(22,23)21-15-20(10-12-24-13-11-20)25-18-6-4-3-5-7-18/h3-9,14,21H,10-13,15H2,1-2H3.
What are the key properties of 2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide has a molecular weight of 391.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 90604731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).