N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide

C14H13F3N4O3S — CID 126822357

IUPACN-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)NCCc1noc2ccccc12
InChIInChI=1S/C14H13F3N4O3S/c1-21-13(8-12(19-21)14(15,16)17)25(22,23)18-7-6-10-9-4-2-3-5-11(9)24-20-10/h2-5,8,18H,6-7H2,1H3
InChIKeyFKRKFRVXUZMBGZ-UHFFFAOYSA-N
MW374.34 g/mol
LogP2.10
Rot. Bonds5

About N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide

N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide (PubChem CID 126822357) has the molecular formula C14H13F3N4O3S and a molecular weight of 374.34 g/mol. Its IUPAC name is N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide
PubChem CID126822357
Molecular FormulaC14H13F3N4O3S
Molecular Weight374.34 g/mol
Exact Mass374.07
IUPAC NameN-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)NCCc1noc2ccccc12
InChIInChI=1S/C14H13F3N4O3S/c1-21-13(8-12(19-21)14(15,16)17)25(22,23)18-7-6-10-9-4-2-3-5-11(9)24-20-10/h2-5,8,18H,6-7H2,1H3
InChIKeyFKRKFRVXUZMBGZ-UHFFFAOYSA-N
XLogP2.10
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-{[1-(Difluoromethyl)-5-methyl-1H-pyrazol-4-YL]sulfonyl}piperazin-1-YL)methyl]-1,2-benzoxazole
CID 46379754
N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 145902082
1-(2,2-difluorocyclopropyl)-N-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methyl]pyrazole-3-sulfonamide
CID 166317115
N-[2-(1,2-benzoxazol-3-yl)ethyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
CID 166317930
1H-Pyrazole-4-sulfonamide, N-[4-(5-isoxazolyl)phenyl]-1,5-dimethyl-
CID 5295518
3-(1-Methylpyrazol-4-yl)-1,2-benzoxazole-5-sulfonyl chloride
CID 178167077
3-[2-(3,5-Dimethylpyrazol-1-yl)ethyl]-1,2-benzoxazole
CID 12062701
1-(1,2-benzoxazol-3-yl)-N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]methanesulfonamide
CID 75477910
1-(benzo[d]isoxazol-3-yl)-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)methanesulfonamide
CID 90624588
1-(benzo[d]isoxazol-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)methanesulfonamide
CID 90624726
1-(benzo[d]isoxazol-3-yl)-N-((4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl)methanesulfonamide
CID 91816996
3-[[4-(1,3,5-Trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 92115170

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide?
The IUPAC name of N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide (CID 126822357) is N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide.
What is the SMILES notation for N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide?
The canonical SMILES for N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide is Cn1nc(C(F)(F)F)cc1S(=O)(=O)NCCc1noc2ccccc12.
What is the InChIKey of N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide?
The InChIKey is FKRKFRVXUZMBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3S/c1-21-13(8-12(19-21)14(15,16)17)25(22,23)18-7-6-10-9-4-2-3-5-11(9)24-20-10/h2-5,8,18H,6-7H2,1H3.
What are the key properties of N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide?
N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide has a molecular weight of 374.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzoxazol-3-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide is sourced from PubChem (CID 126822357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).