5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide

C20H27NO2S2 — CID 7937871

IUPAC5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
SMILESCSc1ccc(CN(C)S(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1
InChIInChI=1S/C20H27NO2S2/c1-15-7-10-17(20(2,3)4)13-19(15)25(22,23)21(5)14-16-8-11-18(24-6)12-9-16/h7-13H,14H2,1-6H3
InChIKeyQZGYRHQTIMKENE-UHFFFAOYSA-N
MW377.58 g/mol
LogP4.84
Rot. Bonds5

About 5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide

5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide (PubChem CID 7937871) has the molecular formula C20H27NO2S2 and a molecular weight of 377.58 g/mol. Its IUPAC name is 5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
PubChem CID7937871
Molecular FormulaC20H27NO2S2
Molecular Weight377.58 g/mol
Exact Mass377.15
IUPAC Name5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
SMILESCSc1ccc(CN(C)S(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1
InChIInChI=1S/C20H27NO2S2/c1-15-7-10-17(20(2,3)4)13-19(15)25(22,23)21(5)14-16-8-11-18(24-6)12-9-16/h7-13H,14H2,1-6H3
InChIKeyQZGYRHQTIMKENE-UHFFFAOYSA-N
XLogP4.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 49237408
N,3,5-trimethyl-N-[(4-methylsulfanylphenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 43402461
5-amino-N-[(4-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide
CID 61106294
2-chloro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]pyridine-3-sulfonamide
CID 61052637
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 26941888
N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7937691
3,4-diethoxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
CID 9188620
2-chloro-N,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-1,3-thiazole-5-sulfonamide
CID 60744551
4-tert-butyl-1-methyl-2-methylsulfonylbenzene
CID 123141469
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide
CID 31534344
5-chloro-N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]imidazole-4-sulfonamide
CID 35303507
(3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9188617

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide (CID 7937871) is 5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide is CSc1ccc(CN(C)S(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1.
What is the InChIKey of 5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide?
The InChIKey is QZGYRHQTIMKENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S2/c1-15-7-10-17(20(2,3)4)13-19(15)25(22,23)21(5)14-16-8-11-18(24-6)12-9-16/h7-13H,14H2,1-6H3.
What are the key properties of 5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide?
5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide has a molecular weight of 377.58 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N,2-dimethyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 7937871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).