N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide

C22H23NO3S2 — CID 134877201

IUPACN-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCS(=O)c2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C22H23NO3S2/c1-19-12-14-22(15-13-19)28(25,26)23(18-20-8-4-2-5-9-20)16-17-27(24)21-10-6-3-7-11-21/h2-15H,16-18H2,1H3
InChIKeyFMRKHJDUIWWJHK-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.99
Rot. Bonds8

About N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide

N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide (PubChem CID 134877201) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide
PubChem CID134877201
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC NameN-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCS(=O)c2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C22H23NO3S2/c1-19-12-14-22(15-13-19)28(25,26)23(18-20-8-4-2-5-9-20)16-17-27(24)21-10-6-3-7-11-21/h2-15H,16-18H2,1H3
InChIKeyFMRKHJDUIWWJHK-UHFFFAOYSA-N
XLogP3.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
CID 71624052
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
N-benzyl-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylbenzenesulfonamide
CID 53306514
2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate
CID 101135511
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-N-(2-chloroethyl)benzenesulfonamide
CID 14170856
N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide
CID 123162649
N,N-dibenzyl-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126067531

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide (CID 134877201) is N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCS(=O)c2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide?
The InChIKey is FMRKHJDUIWWJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-19-12-14-22(15-13-19)28(25,26)23(18-20-8-4-2-5-9-20)16-17-27(24)21-10-6-3-7-11-21/h2-15H,16-18H2,1H3.
What are the key properties of N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide?
N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide has a molecular weight of 413.56 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 134877201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).