4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C16H14ClFN2O4S — CID 46633632

IUPAC4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C16H14ClFN2O4S/c1-19-16(21)15-9-20(13-4-2-3-5-14(13)24-15)25(22,23)10-6-7-12(18)11(17)8-10/h2-8,15H,9H2,1H3,(H,19,21)
InChIKeyGNIXDTNZGPKSPH-UHFFFAOYSA-N
MW384.82 g/mol
LogP2.18
Rot. Bonds3

About 4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 46633632) has the molecular formula C16H14ClFN2O4S and a molecular weight of 384.82 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID46633632
Molecular FormulaC16H14ClFN2O4S
Molecular Weight384.82 g/mol
Exact Mass384.03
IUPAC Name4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C16H14ClFN2O4S/c1-19-16(21)15-9-20(13-4-2-3-5-14(13)24-15)25(22,23)10-6-7-12(18)11(17)8-10/h2-8,15H,9H2,1H3,(H,19,21)
InChIKeyGNIXDTNZGPKSPH-UHFFFAOYSA-N
XLogP2.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24511325
(2S)-4-(4-methoxyphenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 26008329
(2S)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672530
(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41168629
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
4-(5-chlorothiophen-2-yl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24511344
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
2-fluoro-5-[[2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzoic acid
CID 45415300
4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46445081
4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133220060
4-(benzenesulfonyl)-N-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096510
(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080050

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 46633632) is 4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2ccccc2O1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GNIXDTNZGPKSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O4S/c1-19-16(21)15-9-20(13-4-2-3-5-14(13)24-15)25(22,23)10-6-7-12(18)11(17)8-10/h2-8,15H,9H2,1H3,(H,19,21).
What are the key properties of 4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 384.82 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46633632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).