5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide

C12H12ClF3N2O5S — CID 7677660

IUPAC5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCOCC(F)(F)F)c(Cl)cc21
InChIInChI=1S/C12H12ClF3N2O5S/c1-18-8-4-7(13)10(5-9(8)23-11(18)19)24(20,21)17-2-3-22-6-12(14,15)16/h4-5,17H,2-3,6H2,1H3
InChIKeySKGPDFQRQQNGJS-UHFFFAOYSA-N
MW388.75 g/mol
LogP1.64
Rot. Bonds6

About 5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide

5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide (PubChem CID 7677660) has the molecular formula C12H12ClF3N2O5S and a molecular weight of 388.75 g/mol. Its IUPAC name is 5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide
PubChem CID7677660
Molecular FormulaC12H12ClF3N2O5S
Molecular Weight388.75 g/mol
Exact Mass388.01
IUPAC Name5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCCOCC(F)(F)F)c(Cl)cc21
InChIInChI=1S/C12H12ClF3N2O5S/c1-18-8-4-7(13)10(5-9(8)23-11(18)19)24(20,21)17-2-3-22-6-12(14,15)16/h4-5,17H,2-3,6H2,1H3
InChIKeySKGPDFQRQQNGJS-UHFFFAOYSA-N
XLogP1.64
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.75
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 17139154
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-5-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 42590576
3-amino-5-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824801
2-chloro-N-[2-(2-methoxyethoxy)ethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 86989290
3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one
CID 103206653
2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide
CID 86931251
5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 7647934
2-chloro-4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide
CID 55083819
N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 56806975
6-amino-3-[3-(2,2,2-trifluoroethoxy)propyl]-1,3-benzoxazol-2-one
CID 61491421
3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824969
2-(ethylaminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-sulfonamide
CID 106064642

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide (CID 7677660) is 5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)NCCOCC(F)(F)F)c(Cl)cc21.
What is the InChIKey of 5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide?
The InChIKey is SKGPDFQRQQNGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O5S/c1-18-8-4-7(13)10(5-9(8)23-11(18)19)24(20,21)17-2-3-22-6-12(14,15)16/h4-5,17H,2-3,6H2,1H3.
What are the key properties of 5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide?
5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide has a molecular weight of 388.75 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 7677660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).