methyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate

C17H17ClN2O6S — CID 12923188

IUPACmethyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C17H17ClN2O6S/c1-11-9-12(18)3-8-15(11)26-10-16(21)19-13-4-6-14(7-5-13)27(23,24)20-17(22)25-2/h3-9H,10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyLFDDUUFFHPNIPZ-UHFFFAOYSA-N
MW412.85 g/mol
LogP2.71
Rot. Bonds6

About methyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate

methyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate (PubChem CID 12923188) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is methyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate
PubChem CID12923188
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Namemethyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C17H17ClN2O6S/c1-11-9-12(18)3-8-15(11)26-10-16(21)19-13-4-6-14(7-5-13)27(23,24)20-17(22)25-2/h3-9H,10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyLFDDUUFFHPNIPZ-UHFFFAOYSA-N
XLogP2.71
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate?
The IUPAC name of methyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate (CID 12923188) is methyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate.
What is the SMILES notation for methyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate?
The canonical SMILES for methyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate is COC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1.
What is the InChIKey of methyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate?
The InChIKey is LFDDUUFFHPNIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-11-9-12(18)3-8-15(11)26-10-16(21)19-13-4-6-14(7-5-13)27(23,24)20-17(22)25-2/h3-9H,10H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of methyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate?
methyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate has a molecular weight of 412.85 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate is sourced from PubChem (CID 12923188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).