N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen

C28H35N3O5S — CID 162122519

About N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen

N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 162122519) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 162122519
• Molecular Formula: C28H35N3O5S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: CC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc(OC)c(O)c4)CC3)n2)cc1.[H][H].[H][H]
• InChI: InChI=1S/C28H31N3O5S.2H2/c1-3-21-6-5-17-31(21)37(34,35)22-12-9-19(10-13-22)23-7-4-8-26(29-23)30-27(33)28(15-16-28)20-11-14-25(36-2)24(32)18-20;;/h4,7-14,18,21,32H,3,5-6,15-17H2,1-2H3,(H,29,30,33);2*1H/t21-;;/m0../s1
• InChIKey: ZHPHKCNHGPCKCJ-FGJQBABTSA-N
• XLogP: 5.19
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen (CID 162122519) is N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen is CC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc(OC)c(O)c4)CC3)n2)cc1.[H][H].[H][H].

What is the InChIKey of N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is ZHPHKCNHGPCKCJ-FGJQBABTSA-N. The full InChI is InChI=1S/C28H31N3O5S.2H2/c1-3-21-6-5-17-31(21)37(34,35)22-12-9-19(10-13-22)23-7-4-8-26(29-23)30-27(33)28(15-16-28)20-11-14-25(36-2)24(32)18-20;;/h4,7-14,18,21,32H,3,5-6,15-17H2,1-2H3,(H,29,30,33);2*1H/t21-;;/m0../s1.

What are the key properties of N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen?

N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 525.67 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 162122519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).