2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide

C18H20Cl2N2O3S — CID 40796212

IUPAC2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESCCN1C[C@H](CN(C)S(=O)(=O)c2c(Cl)cccc2Cl)Oc2ccccc21
InChIInChI=1S/C18H20Cl2N2O3S/c1-3-22-12-13(25-17-10-5-4-9-16(17)22)11-21(2)26(23,24)18-14(19)7-6-8-15(18)20/h4-10,13H,3,11-12H2,1-2H3/t13-/m0/s1
InChIKeyMGHITUKLIQHRMX-ZDUSSCGKSA-N
MW415.34 g/mol
LogP3.90
Rot. Bonds5

About 2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide

2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 40796212) has the molecular formula C18H20Cl2N2O3S and a molecular weight of 415.34 g/mol. Its IUPAC name is 2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID40796212
Molecular FormulaC18H20Cl2N2O3S
Molecular Weight415.34 g/mol
Exact Mass414.06
IUPAC Name2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESCCN1C[C@H](CN(C)S(=O)(=O)c2c(Cl)cccc2Cl)Oc2ccccc21
InChIInChI=1S/C18H20Cl2N2O3S/c1-3-22-12-13(25-17-10-5-4-9-16(17)22)11-21(2)26(23,24)18-14(19)7-6-8-15(18)20/h4-10,13H,3,11-12H2,1-2H3/t13-/m0/s1
InChIKeyMGHITUKLIQHRMX-ZDUSSCGKSA-N
XLogP3.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide (CID 40796212) is 2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide is CCN1C[C@H](CN(C)S(=O)(=O)c2c(Cl)cccc2Cl)Oc2ccccc21.
What is the InChIKey of 2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is MGHITUKLIQHRMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3S/c1-3-22-12-13(25-17-10-5-4-9-16(17)22)11-21(2)26(23,24)18-14(19)7-6-8-15(18)20/h4-10,13H,3,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide?
2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 415.34 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 40796212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).