5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide

C16H14ClF3N2O4S2 — CID 155182697

IUPAC5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide
SMILESCC1OC(=O)N(CC(F)(F)F)c2ccc(CNS(=O)(=O)c3ccc(Cl)s3)cc21
InChIInChI=1S/C16H14ClF3N2O4S2/c1-9-11-6-10(7-21-28(24,25)14-5-4-13(17)27-14)2-3-12(11)22(15(23)26-9)8-16(18,19)20/h2-6,9,21H,7-8H2,1H3
InChIKeyZTPJNVNOHRXDRW-UHFFFAOYSA-N
MW454.88 g/mol
LogP4.46
Rot. Bonds5

About 5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide

5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide (PubChem CID 155182697) has the molecular formula C16H14ClF3N2O4S2 and a molecular weight of 454.88 g/mol. Its IUPAC name is 5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide
PubChem CID155182697
Molecular FormulaC16H14ClF3N2O4S2
Molecular Weight454.88 g/mol
Exact Mass454.00
IUPAC Name5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide
SMILESCC1OC(=O)N(CC(F)(F)F)c2ccc(CNS(=O)(=O)c3ccc(Cl)s3)cc21
InChIInChI=1S/C16H14ClF3N2O4S2/c1-9-11-6-10(7-21-28(24,25)14-5-4-13(17)27-14)2-3-12(11)22(15(23)26-9)8-16(18,19)20/h2-6,9,21H,7-8H2,1H3
InChIKeyZTPJNVNOHRXDRW-UHFFFAOYSA-N
XLogP4.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide (CID 155182697) is 5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide is CC1OC(=O)N(CC(F)(F)F)c2ccc(CNS(=O)(=O)c3ccc(Cl)s3)cc21.
What is the InChIKey of 5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is ZTPJNVNOHRXDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4S2/c1-9-11-6-10(7-21-28(24,25)14-5-4-13(17)27-14)2-3-12(11)22(15(23)26-9)8-16(18,19)20/h2-6,9,21H,7-8H2,1H3.
What are the key properties of 5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide?
5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 454.88 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-4H-3,1-benzoxazin-6-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 155182697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).