4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide

C23H27N3O5S — CID 75299510

IUPAC4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide
SMILESN#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3)CC2C(=O)N2CC3CCC(C2)O3)CC1
InChIInChI=1S/C23H27N3O5S/c24-14-23(8-9-23)25-21(27)19-10-18(32(29,30)17-4-2-1-3-5-17)11-20(19)22(28)26-12-15-6-7-16(13-26)31-15/h1-5,15-16,18-20H,6-13H2,(H,25,27)
InChIKeyOVYLNUUXVQCXDS-UHFFFAOYSA-N
MW457.55 g/mol
LogP1.42
Rot. Bonds5

About 4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide

4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide (PubChem CID 75299510) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide
PubChem CID75299510
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide
SMILESN#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3)CC2C(=O)N2CC3CCC(C2)O3)CC1
InChIInChI=1S/C23H27N3O5S/c24-14-23(8-9-23)25-21(27)19-10-18(32(29,30)17-4-2-1-3-5-17)11-20(19)22(28)26-12-15-6-7-16(13-26)31-15/h1-5,15-16,18-20H,6-13H2,(H,25,27)
InChIKeyOVYLNUUXVQCXDS-UHFFFAOYSA-N
XLogP1.42
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide (CID 75299510) is 4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide is N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3)CC2C(=O)N2CC3CCC(C2)O3)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide?
The InChIKey is OVYLNUUXVQCXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c24-14-23(8-9-23)25-21(27)19-10-18(32(29,30)17-4-2-1-3-5-17)11-20(19)22(28)26-12-15-6-7-16(13-26)31-15/h1-5,15-16,18-20H,6-13H2,(H,25,27).
What are the key properties of 4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide?
4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 75299510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).