1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide

C17H22FN3O4S — CID 91765175

IUPAC1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide
SMILESCCn1ncc(S(=O)(=O)N[C@@H]2CCOC[C@H]2Oc2cccc(F)c2)c1C
InChIInChI=1S/C17H22FN3O4S/c1-3-21-12(2)17(10-19-21)26(22,23)20-15-7-8-24-11-16(15)25-14-6-4-5-13(18)9-14/h4-6,9-10,15-16,20H,3,7-8,11H2,1-2H3/t15-,16-/m1/s1
InChIKeyULAIGDAFUPFYKJ-HZPDHXFCSA-N
MW383.45 g/mol
LogP1.87
Rot. Bonds6

About 1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide

1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide (PubChem CID 91765175) has the molecular formula C17H22FN3O4S and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide
PubChem CID91765175
Molecular FormulaC17H22FN3O4S
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC Name1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide
SMILESCCn1ncc(S(=O)(=O)N[C@@H]2CCOC[C@H]2Oc2cccc(F)c2)c1C
InChIInChI=1S/C17H22FN3O4S/c1-3-21-12(2)17(10-19-21)26(22,23)20-15-7-8-24-11-16(15)25-14-6-4-5-13(18)9-14/h4-6,9-10,15-16,20H,3,7-8,11H2,1-2H3/t15-,16-/m1/s1
InChIKeyULAIGDAFUPFYKJ-HZPDHXFCSA-N
XLogP1.87
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide?
The IUPAC name of 1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide (CID 91765175) is 1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide?
The canonical SMILES for 1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide is CCn1ncc(S(=O)(=O)N[C@@H]2CCOC[C@H]2Oc2cccc(F)c2)c1C.
What is the InChIKey of 1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide?
The InChIKey is ULAIGDAFUPFYKJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H22FN3O4S/c1-3-21-12(2)17(10-19-21)26(22,23)20-15-7-8-24-11-16(15)25-14-6-4-5-13(18)9-14/h4-6,9-10,15-16,20H,3,7-8,11H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide?
1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide has a molecular weight of 383.45 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(3S,4R)-3-(3-fluorophenoxy)oxan-4-yl]-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 91765175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).