1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane

C27H35ClN4O5S2 — CID 163551124

About 1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane

1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane (PubChem CID 163551124) has the molecular formula C27H35ClN4O5S2 and a molecular weight of 595.19 g/mol. Its IUPAC name is 1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane.

Molecular Properties

• Compound Name: 1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane
• PubChem CID: 163551124
• Molecular Formula: C27H35ClN4O5S2
• Molecular Weight: 595.19 g/mol
• Exact Mass: 594.17
• IUPAC Name: 1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane
• SMILES: O=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2N2CCC3(CCC3)CC2)CC1.S
• InChI: InChI=1S/C27H33ClN4O5S.H2S/c28-19-5-6-21(31-15-12-26(13-16-31)8-2-9-26)22(17-19)37-27(10-11-27)25(34)30-38(35,36)24-4-1-3-23(29-24)32-14-7-20(33)18-32;/h1,3-6,17,20,33H,2,7-16,18H2,(H,30,34);1H2/t20-;/m0./s1
• InChIKey: FJDZODLGDSTAAT-BDQAORGHSA-N
• XLogP: 3.61
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.19
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane?

The IUPAC name of 1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane (CID 163551124) is 1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane.

What is the SMILES notation for 1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane?

The canonical SMILES for 1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane is O=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2N2CCC3(CCC3)CC2)CC1.S.

What is the InChIKey of 1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane?

The InChIKey is FJDZODLGDSTAAT-BDQAORGHSA-N. The full InChI is InChI=1S/C27H33ClN4O5S.H2S/c28-19-5-6-21(31-15-12-26(13-16-31)8-2-9-26)22(17-19)37-27(10-11-27)25(34)30-38(35,36)24-4-1-3-23(29-24)32-14-7-20(33)18-32;/h1,3-6,17,20,33H,2,7-16,18H2,(H,30,34);1H2/t20-;/m0./s1.

What are the key properties of 1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane?

1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane has a molecular weight of 595.19 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane is sourced from PubChem (CID 163551124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).