1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C26H33ClN4O5S — CID 156781980

About 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156781980) has the molecular formula C26H33ClN4O5S and a molecular weight of 549.09 g/mol. Its IUPAC name is 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• PubChem CID: 156781980
• Molecular Formula: C26H33ClN4O5S
• Molecular Weight: 549.09 g/mol
• Exact Mass: 548.19
• IUPAC Name: 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• SMILES: CC1(C)CCN(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(N4CC[C@H](O)C4)n3)CC2)CC1
• InChI: InChI=1S/C26H33ClN4O5S/c1-25(2)11-14-30(15-12-25)20-7-6-18(27)16-21(20)36-26(9-10-26)24(33)29-37(34,35)23-5-3-4-22(28-23)31-13-8-19(32)17-31/h3-7,16,19,32H,8-15,17H2,1-2H3,(H,29,33)/t19-/m0/s1
• InChIKey: AGJBQBCQESLCNJ-IBGZPJMESA-N
• XLogP: 3.35
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.09
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156781980) is 1-[5-chloro-2-(4,4-dimethylpiperidin-1-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-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is CC1(C)CCN(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(N4CC[C@H](O)C4)n3)CC2)CC1.

What is the InChIKey of 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The InChIKey is AGJBQBCQESLCNJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33ClN4O5S/c1-25(2)11-14-30(15-12-25)20-7-6-18(27)16-21(20)36-26(9-10-26)24(33)29-37(34,35)23-5-3-4-22(28-23)31-13-8-19(32)17-31/h3-7,16,19,32H,8-15,17H2,1-2H3,(H,29,33)/t19-/m0/s1.

What are the key properties of 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 549.09 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156781980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).