6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C16H13Cl3N2O4S — CID 43925077

IUPAC6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)c(Cl)c2)Oc2ccc(Cl)cc21
InChIInChI=1S/C16H13Cl3N2O4S/c1-26(23,24)21-8-15(25-14-5-2-9(17)6-13(14)21)16(22)20-10-3-4-11(18)12(19)7-10/h2-7,15H,8H2,1H3,(H,20,22)
InChIKeyCIGINAAGDFJQCM-UHFFFAOYSA-N
MW435.72 g/mol
LogP3.81
Rot. Bonds3

About 6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43925077) has the molecular formula C16H13Cl3N2O4S and a molecular weight of 435.72 g/mol. Its IUPAC name is 6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43925077
Molecular FormulaC16H13Cl3N2O4S
Molecular Weight435.72 g/mol
Exact Mass433.97
IUPAC Name6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)c(Cl)c2)Oc2ccc(Cl)cc21
InChIInChI=1S/C16H13Cl3N2O4S/c1-26(23,24)21-8-15(25-14-5-2-9(17)6-13(14)21)16(22)20-10-3-4-11(18)12(19)7-10/h2-7,15H,8H2,1H3,(H,20,22)
InChIKeyCIGINAAGDFJQCM-UHFFFAOYSA-N
XLogP3.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.72
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-(3,4-difluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925030
(2S)-6-chloro-N-(3,5-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490909
(2R)-6-chloro-4-methylsulfonyl-N-naphthalen-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28568245
(2S)-6-chloro-N-(4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491401
(2S)-6-chloro-N-(4-iodophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490863
(2R)-6-chloro-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490328
(2S)-6-chloro-N-(4-ethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672870
6-chloro-N-(3-methylsulfanylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43907847
(2S)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672530
6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919791
(2S)-6-chloro-4-methylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99644478
(2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125074198

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43925077) is 6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)c(Cl)c2)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CIGINAAGDFJQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O4S/c1-26(23,24)21-8-15(25-14-5-2-9(17)6-13(14)21)16(22)20-10-3-4-11(18)12(19)7-10/h2-7,15H,8H2,1H3,(H,20,22).
What are the key properties of 6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 435.72 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43925077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).