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

C12H18F3N3O4S — CID 164630316

IUPACN-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)NCC[C@]1(O)CCCOC1
InChIInChI=1S/C12H18F3N3O4S/c1-18-10(7-9(17-18)12(13,14)15)23(20,21)16-5-4-11(19)3-2-6-22-8-11/h7,16,19H,2-6,8H2,1H3/t11-/m1/s1
InChIKeyMSUYJBODVZLNJA-LLVKDONJSA-N
MW357.35 g/mol
LogP0.65
Rot. Bonds5

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

N-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide (PubChem CID 164630316) has the molecular formula C12H18F3N3O4S and a molecular weight of 357.35 g/mol. Its IUPAC name is N-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide
PubChem CID164630316
Molecular FormulaC12H18F3N3O4S
Molecular Weight357.35 g/mol
Exact Mass357.10
IUPAC NameN-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)NCC[C@]1(O)CCCOC1
InChIInChI=1S/C12H18F3N3O4S/c1-18-10(7-9(17-18)12(13,14)15)23(20,21)16-5-4-11(19)3-2-6-22-8-11/h7,16,19H,2-6,8H2,1H3/t11-/m1/s1
InChIKeyMSUYJBODVZLNJA-LLVKDONJSA-N
XLogP0.65
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide?
The IUPAC name of N-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide (CID 164630316) is N-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide.
What is the SMILES notation for N-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide?
The canonical SMILES for N-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide is Cn1nc(C(F)(F)F)cc1S(=O)(=O)NCC[C@]1(O)CCCOC1.
What is the InChIKey of N-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide?
The InChIKey is MSUYJBODVZLNJA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18F3N3O4S/c1-18-10(7-9(17-18)12(13,14)15)23(20,21)16-5-4-11(19)3-2-6-22-8-11/h7,16,19H,2-6,8H2,1H3/t11-/m1/s1.
What are the key properties of N-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide?
N-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide has a molecular weight of 357.35 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-hydroxyoxan-3-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfonamide is sourced from PubChem (CID 164630316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).