1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C26H31ClN4O6S — CID 156782089

About 1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156782089) has the molecular formula C26H31ClN4O6S and a molecular weight of 563.08 g/mol. Its IUPAC name is 1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• PubChem CID: 156782089
• Molecular Formula: C26H31ClN4O6S
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.17
• IUPAC Name: 1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• SMILES: O=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2N2CC3(CCCCO3)C2)CC1
• InChI: InChI=1S/C26H31ClN4O6S/c27-18-6-7-20(31-16-25(17-31)9-1-2-13-36-25)21(14-18)37-26(10-11-26)24(33)29-38(34,35)23-5-3-4-22(28-23)30-12-8-19(32)15-30/h3-7,14,19,32H,1-2,8-13,15-17H2,(H,29,33)/t19-/m0/s1
• InChIKey: MDSDBAPXOLDKOH-IBGZPJMESA-N
• XLogP: 2.48
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156782089) is 1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is O=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2N2CC3(CCCCO3)C2)CC1.

What is the InChIKey of 1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The InChIKey is MDSDBAPXOLDKOH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31ClN4O6S/c27-18-6-7-20(31-16-25(17-31)9-1-2-13-36-25)21(14-18)37-26(10-11-26)24(33)29-38(34,35)23-5-3-4-22(28-23)30-12-8-19(32)15-30/h3-7,14,19,32H,1-2,8-13,15-17H2,(H,29,33)/t19-/m0/s1.

What are the key properties of 1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 563.08 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156782089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).