4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide

C18H19N3O4S — CID 91788011

IUPAC4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N[C@@H]2COCC[C@H]2OCc2ccccn2)cc1
InChIInChI=1S/C18H19N3O4S/c19-11-14-4-6-16(7-5-14)26(22,23)21-17-13-24-10-8-18(17)25-12-15-3-1-2-9-20-15/h1-7,9,17-18,21H,8,10,12-13H2/t17-,18-/m1/s1
InChIKeySEDKNJYJIDMAOB-QZTJIDSGSA-N
MW373.43 g/mol
LogP1.61
Rot. Bonds6

About 4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide

4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide (PubChem CID 91788011) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide
PubChem CID91788011
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N[C@@H]2COCC[C@H]2OCc2ccccn2)cc1
InChIInChI=1S/C18H19N3O4S/c19-11-14-4-6-16(7-5-14)26(22,23)21-17-13-24-10-8-18(17)25-12-15-3-1-2-9-20-15/h1-7,9,17-18,21H,8,10,12-13H2/t17-,18-/m1/s1
InChIKeySEDKNJYJIDMAOB-QZTJIDSGSA-N
XLogP1.61
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide (CID 91788011) is 4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)N[C@@H]2COCC[C@H]2OCc2ccccn2)cc1.
What is the InChIKey of 4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide?
The InChIKey is SEDKNJYJIDMAOB-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H19N3O4S/c19-11-14-4-6-16(7-5-14)26(22,23)21-17-13-24-10-8-18(17)25-12-15-3-1-2-9-20-15/h1-7,9,17-18,21H,8,10,12-13H2/t17-,18-/m1/s1.
What are the key properties of 4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide?
4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide has a molecular weight of 373.43 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3R,4R)-4-(pyridin-2-ylmethoxy)oxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 91788011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).