1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C27H32ClN3O5S — CID 166963577

About 1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 166963577) has the molecular formula C27H32ClN3O5S and a molecular weight of 546.09 g/mol. Its IUPAC name is 1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• PubChem CID: 166963577
• Molecular Formula: C27H32ClN3O5S
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.18
• IUPAC Name: 1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• SMILES: O=C(NS(=O)(=O)c1cccc(N2CC3CCC(C2)O3)n1)C1(Oc2cc(Cl)ccc2C2CCCCC2)CC1
• InChI: InChI=1S/C27H32ClN3O5S/c28-19-9-12-22(18-5-2-1-3-6-18)23(15-19)36-27(13-14-27)26(32)30-37(33,34)25-8-4-7-24(29-25)31-16-20-10-11-21(17-31)35-20/h4,7-9,12,15,18,20-21H,1-3,5-6,10-11,13-14,16-17H2,(H,30,32)
• InChIKey: AUCHJCWVYPOUJN-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 166963577) is 1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is O=C(NS(=O)(=O)c1cccc(N2CC3CCC(C2)O3)n1)C1(Oc2cc(Cl)ccc2C2CCCCC2)CC1.

What is the InChIKey of 1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The InChIKey is AUCHJCWVYPOUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O5S/c28-19-9-12-22(18-5-2-1-3-6-18)23(15-19)36-27(13-14-27)26(32)30-37(33,34)25-8-4-7-24(29-25)31-16-20-10-11-21(17-31)35-20/h4,7-9,12,15,18,20-21H,1-3,5-6,10-11,13-14,16-17H2,(H,30,32).

What are the key properties of 1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 546.09 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166963577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).