5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide

C13H23ClN2O3S2 — CID 144774902

IUPAC5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide
SMILESCNS(C)(OCc1ccc(Cl)c(S(N)(=O)=O)c1)C(C)(C)C
InChIInChI=1S/C13H23ClN2O3S2/c1-13(2,3)20(5,16-4)19-9-10-6-7-11(14)12(8-10)21(15,17)18/h6-8,16H,9H2,1-5H3,(H2,15,17,18)
InChIKeyNOIMIIXYTXGMGD-UHFFFAOYSA-N
MW354.93 g/mol
LogP2.79
Rot. Bonds5

About 5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide

5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide (PubChem CID 144774902) has the molecular formula C13H23ClN2O3S2 and a molecular weight of 354.93 g/mol. Its IUPAC name is 5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide
PubChem CID144774902
Molecular FormulaC13H23ClN2O3S2
Molecular Weight354.93 g/mol
Exact Mass354.08
IUPAC Name5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide
SMILESCNS(C)(OCc1ccc(Cl)c(S(N)(=O)=O)c1)C(C)(C)C
InChIInChI=1S/C13H23ClN2O3S2/c1-13(2,3)20(5,16-4)19-9-10-6-7-11(14)12(8-10)21(15,17)18/h6-8,16H,9H2,1-5H3,(H2,15,17,18)
InChIKeyNOIMIIXYTXGMGD-UHFFFAOYSA-N
XLogP2.79
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.93
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-butoxyphenyl)methyl]-2-chlorobenzenesulfonamide
CID 143867948
2-chloro-4-(methoxymethyl)benzenesulfonamide
CID 83271453
(3-bromo-4-chlorophenyl)methyl methanesulfonate
CID 86671601
(4-chloro-3-methylphenyl)methyl methanesulfonate
CID 130140926
4-chloro-N-methyl-3-sulfamoylbenzamide
CID 60637185
(4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate
CID 2682456
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-sulfamoylbenzamide
CID 70598414
5-bromo-2-[(3,4-dichlorophenyl)methoxy]benzenesulfonamide
CID 62103693
methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 23329129
4-chloro-N-(3-ethylpentan-3-yl)-3-sulfamoylbenzamide
CID 65380198
4-chloro-3-ethylsulfonylbenzenesulfonamide
CID 54596106

Frequently Asked Questions

What is the IUPAC name of 5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide?
The IUPAC name of 5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide (CID 144774902) is 5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for 5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for 5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide is CNS(C)(OCc1ccc(Cl)c(S(N)(=O)=O)c1)C(C)(C)C.
What is the InChIKey of 5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide?
The InChIKey is NOIMIIXYTXGMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O3S2/c1-13(2,3)20(5,16-4)19-9-10-6-7-11(14)12(8-10)21(15,17)18/h6-8,16H,9H2,1-5H3,(H2,15,17,18).
What are the key properties of 5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide?
5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide has a molecular weight of 354.93 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[tert-butyl-methyl-(methylamino)-λ4-sulfanyl]oxymethyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 144774902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).