N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide

C24H24Cl2F3N5O6S2 — CID 54582852

IUPACN-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C24H24Cl2F3N5O6S2/c1-41(36,37)34(42(2,38)39)19-12-17(26)11-18-23(19)40-14-22(35)33(18)13-21-31-30-20(32(21)10-9-24(27,28)29)8-5-15-3-6-16(25)7-4-15/h3-4,6-7,11-12H,5,8-10,13-14H2,1-2H3
InChIKeyCUFDFHMLBZXTGU-UHFFFAOYSA-N
MW670.52 g/mol
LogP3.97
Rot. Bonds10

About N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide

N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 54582852) has the molecular formula C24H24Cl2F3N5O6S2 and a molecular weight of 670.52 g/mol. Its IUPAC name is N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID54582852
Molecular FormulaC24H24Cl2F3N5O6S2
Molecular Weight670.52 g/mol
Exact Mass669.05
IUPAC NameN-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C24H24Cl2F3N5O6S2/c1-41(36,37)34(42(2,38)39)19-12-17(26)11-18-23(19)40-14-22(35)33(18)13-21-31-30-20(32(21)10-9-24(27,28)29)8-5-15-3-6-16(25)7-4-15/h3-4,6-7,11-12H,5,8-10,13-14H2,1-2H3
InChIKeyCUFDFHMLBZXTGU-UHFFFAOYSA-N
XLogP3.97
TPSA131.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide (CID 54582852) is N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is CUFDFHMLBZXTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F3N5O6S2/c1-41(36,37)34(42(2,38)39)19-12-17(26)11-18-23(19)40-14-22(35)33(18)13-21-31-30-20(32(21)10-9-24(27,28)29)8-5-15-3-6-16(25)7-4-15/h3-4,6-7,11-12H,5,8-10,13-14H2,1-2H3.
What are the key properties of N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide?
N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 670.52 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 54582852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).