N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide

C14H17F3N2O4S — CID 51115521

IUPACN-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESCC(C)CN(CC(F)(F)F)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H17F3N2O4S/c1-9(2)6-19(8-14(15,16)17)24(21,22)10-3-4-12-11(5-10)18-13(20)7-23-12/h3-5,9H,6-8H2,1-2H3,(H,18,20)
InChIKeyYCPJMXOJDIXUTE-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.23
Rot. Bonds5

About N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide

N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 51115521) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID51115521
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC NameN-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESCC(C)CN(CC(F)(F)F)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H17F3N2O4S/c1-9(2)6-19(8-14(15,16)17)24(21,22)10-3-4-12-11(5-10)18-13(20)7-23-12/h3-5,9H,6-8H2,1-2H3,(H,18,20)
InChIKeyYCPJMXOJDIXUTE-UHFFFAOYSA-N
XLogP2.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide with MolForge

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Related Compounds

6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 82355391
N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548269
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 131931587
N-(3-amino-2,2-difluoropropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 114383964
N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551362
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 16621028
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile
CID 116853722
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
CID 158102171

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide (CID 51115521) is N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide is CC(C)CN(CC(F)(F)F)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is YCPJMXOJDIXUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-9(2)6-19(8-14(15,16)17)24(21,22)10-3-4-12-11(5-10)18-13(20)7-23-12/h3-5,9H,6-8H2,1-2H3,(H,18,20).
What are the key properties of N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide?
N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 366.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 51115521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).