2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide

C22H29N3O4S — CID 91912697

IUPAC2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
SMILESN#Cc1cccc(S(=O)(=O)N2CC(C(=O)NC3CCCCC3)C3(CCOCC3)C2)c1
InChIInChI=1S/C22H29N3O4S/c23-14-17-5-4-8-19(13-17)30(27,28)25-15-20(22(16-25)9-11-29-12-10-22)21(26)24-18-6-2-1-3-7-18/h4-5,8,13,18,20H,1-3,6-7,9-12,15-16H2,(H,24,26)
InChIKeyWSVYHCHRBAUCEK-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.42
Rot. Bonds4

About 2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide

2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide (PubChem CID 91912697) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
PubChem CID91912697
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
SMILESN#Cc1cccc(S(=O)(=O)N2CC(C(=O)NC3CCCCC3)C3(CCOCC3)C2)c1
InChIInChI=1S/C22H29N3O4S/c23-14-17-5-4-8-19(13-17)30(27,28)25-15-20(22(16-25)9-11-29-12-10-22)21(26)24-18-6-2-1-3-7-18/h4-5,8,13,18,20H,1-3,6-7,9-12,15-16H2,(H,24,26)
InChIKeyWSVYHCHRBAUCEK-UHFFFAOYSA-N
XLogP2.42
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
The IUPAC name of 2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide (CID 91912697) is 2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for 2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for 2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide is N#Cc1cccc(S(=O)(=O)N2CC(C(=O)NC3CCCCC3)C3(CCOCC3)C2)c1.
What is the InChIKey of 2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
The InChIKey is WSVYHCHRBAUCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c23-14-17-5-4-8-19(13-17)30(27,28)25-15-20(22(16-25)9-11-29-12-10-22)21(26)24-18-6-2-1-3-7-18/h4-5,8,13,18,20H,1-3,6-7,9-12,15-16H2,(H,24,26).
What are the key properties of 2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)sulfonyl-N-cyclohexyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 91912697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).