2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide

C20H23N3O4S — CID 164639986

IUPAC2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(C[C@@H]1COC2(C1)CN(S(=O)(=O)c1ccccc1)C2)NCc1ccncc1
InChIInChI=1S/C20H23N3O4S/c24-19(22-12-16-6-8-21-9-7-16)10-17-11-20(27-13-17)14-23(15-20)28(25,26)18-4-2-1-3-5-18/h1-9,17H,10-15H2,(H,22,24)/t17-/m0/s1
InChIKeyPAWOYLGJBUGBFD-KRWDZBQOSA-N
MW401.49 g/mol
LogP1.57
Rot. Bonds6

About 2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 164639986) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID164639986
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(C[C@@H]1COC2(C1)CN(S(=O)(=O)c1ccccc1)C2)NCc1ccncc1
InChIInChI=1S/C20H23N3O4S/c24-19(22-12-16-6-8-21-9-7-16)10-17-11-20(27-13-17)14-23(15-20)28(25,26)18-4-2-1-3-5-18/h1-9,17H,10-15H2,(H,22,24)/t17-/m0/s1
InChIKeyPAWOYLGJBUGBFD-KRWDZBQOSA-N
XLogP1.57
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 164639986) is 2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(C[C@@H]1COC2(C1)CN(S(=O)(=O)c1ccccc1)C2)NCc1ccncc1.
What is the InChIKey of 2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is PAWOYLGJBUGBFD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O4S/c24-19(22-12-16-6-8-21-9-7-16)10-17-11-20(27-13-17)14-23(15-20)28(25,26)18-4-2-1-3-5-18/h1-9,17H,10-15H2,(H,22,24)/t17-/m0/s1.
What are the key properties of 2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 401.49 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 164639986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).