N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide

C17H20N4O4S — CID 91773650

IUPACN-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide
SMILESCc1cc(S(=O)(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)n(C)n1
InChIInChI=1S/C17H20N4O4S/c1-12-9-17(21(2)19-12)26(22,23)20-15-7-8-24-11-16(15)25-14-5-3-13(10-18)4-6-14/h3-6,9,15-16,20H,7-8,11H2,1-2H3/t15-,16-/m1/s1
InChIKeyXCYFNXQLYNZLHR-HZPDHXFCSA-N
MW376.44 g/mol
LogP1.12
Rot. Bonds5

About N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide

N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide (PubChem CID 91773650) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide
PubChem CID91773650
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide
SMILESCc1cc(S(=O)(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)n(C)n1
InChIInChI=1S/C17H20N4O4S/c1-12-9-17(21(2)19-12)26(22,23)20-15-7-8-24-11-16(15)25-14-5-3-13(10-18)4-6-14/h3-6,9,15-16,20H,7-8,11H2,1-2H3/t15-,16-/m1/s1
InChIKeyXCYFNXQLYNZLHR-HZPDHXFCSA-N
XLogP1.12
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide?
The IUPAC name of N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide (CID 91773650) is N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide?
The canonical SMILES for N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide is Cc1cc(S(=O)(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)n(C)n1.
What is the InChIKey of N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide?
The InChIKey is XCYFNXQLYNZLHR-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-12-9-17(21(2)19-12)26(22,23)20-15-7-8-24-11-16(15)25-14-5-3-13(10-18)4-6-14/h3-6,9,15-16,20H,7-8,11H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide?
N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide has a molecular weight of 376.44 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-2,5-dimethylpyrazole-3-sulfonamide is sourced from PubChem (CID 91773650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).