N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C16H12ClF3N2O4S — CID 22548322

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl)OCC(=O)N2
InChIInChI=1S/C16H12ClF3N2O4S/c1-8-4-12-13(26-7-15(23)21-12)6-14(8)27(24,25)22-11-5-9(16(18,19)20)2-3-10(11)17/h2-6,22H,7H2,1H3,(H,21,23)
InChIKeyBDGYPZNVQCBGBD-UHFFFAOYSA-N
MW420.80 g/mol
LogP3.80
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 22548322) has the molecular formula C16H12ClF3N2O4S and a molecular weight of 420.80 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID22548322
Molecular FormulaC16H12ClF3N2O4S
Molecular Weight420.80 g/mol
Exact Mass420.02
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl)OCC(=O)N2
InChIInChI=1S/C16H12ClF3N2O4S/c1-8-4-12-13(26-7-15(23)21-12)6-14(8)27(24,25)22-11-5-9(16(18,19)20)2-3-10(11)17/h2-6,22H,7H2,1H3,(H,21,23)
InChIKeyBDGYPZNVQCBGBD-UHFFFAOYSA-N
XLogP3.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 165435692
N-(4-methoxyphenyl)-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548325
N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548331
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 21177408
N-cycloheptyl-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 5312260
[3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55682181
6-methyl-3-oxo-N-(1-propan-2-ylpyrazol-4-yl)-4H-1,4-benzoxazine-7-sulfonamide
CID 171134130
N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 86937171
7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 22548354
N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 119055497
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110424614

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 22548322) is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is Cc1cc2c(cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl)OCC(=O)N2.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is BDGYPZNVQCBGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O4S/c1-8-4-12-13(26-7-15(23)21-12)6-14(8)27(24,25)22-11-5-9(16(18,19)20)2-3-10(11)17/h2-6,22H,7H2,1H3,(H,21,23).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 420.80 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 22548322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).