N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C16H15ClN2O6S — CID 16615844

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCOc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl
InChIInChI=1S/C16H15ClN2O6S/c1-23-14-7-15(24-2)12(6-10(14)17)19-26(21,22)9-3-4-13-11(5-9)18-16(20)8-25-13/h3-7,19H,8H2,1-2H3,(H,18,20)
InChIKeyBIMRRVRLDLDPPJ-UHFFFAOYSA-N
MW398.82 g/mol
LogP2.49
Rot. Bonds5

About N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 16615844) has the molecular formula C16H15ClN2O6S and a molecular weight of 398.82 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID16615844
Molecular FormulaC16H15ClN2O6S
Molecular Weight398.82 g/mol
Exact Mass398.03
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCOc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl
InChIInChI=1S/C16H15ClN2O6S/c1-23-14-7-15(24-2)12(6-10(14)17)19-26(21,22)9-3-4-13-11(5-9)18-16(20)8-25-13/h3-7,19H,8H2,1-2H3,(H,18,20)
InChIKeyBIMRRVRLDLDPPJ-UHFFFAOYSA-N
XLogP2.49
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 16615844) is N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is BIMRRVRLDLDPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O6S/c1-23-14-7-15(24-2)12(6-10(14)17)19-26(21,22)9-3-4-13-11(5-9)18-16(20)8-25-13/h3-7,19H,8H2,1-2H3,(H,18,20).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 398.82 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 16615844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).