1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C26H30ClN3O5S — CID 156781898

About 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156781898) has the molecular formula C26H30ClN3O5S and a molecular weight of 532.06 g/mol. Its IUPAC name is 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• PubChem CID: 156781898
• Molecular Formula: C26H30ClN3O5S
• Molecular Weight: 532.06 g/mol
• Exact Mass: 531.16
• IUPAC Name: 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-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)ccc2C2CC3(CCC3)C2)CC1
• InChI: InChI=1S/C26H30ClN3O5S/c27-18-5-6-20(17-14-25(15-17)8-2-9-25)21(13-18)35-26(10-11-26)24(32)29-36(33,34)23-4-1-3-22(28-23)30-12-7-19(31)16-30/h1,3-6,13,17,19,31H,2,7-12,14-16H2,(H,29,32)/t19-/m0/s1
• InChIKey: FBYQAHUXLWNYRY-IBGZPJMESA-N
• XLogP: 3.77
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.06
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156781898) is 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-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)ccc2C2CC3(CCC3)C2)CC1.

What is the InChIKey of 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The InChIKey is FBYQAHUXLWNYRY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30ClN3O5S/c27-18-5-6-20(17-14-25(15-17)8-2-9-25)21(13-18)35-26(10-11-26)24(32)29-36(33,34)23-4-1-3-22(28-23)30-12-7-19(31)16-30/h1,3-6,13,17,19,31H,2,7-12,14-16H2,(H,29,32)/t19-/m0/s1.

What are the key properties of 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 532.06 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156781898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).