1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen

C29H36N2O6S — CID 161491383

About 1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen

1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 161491383) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 161491383
• Molecular Formula: C29H36N2O6S
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.23
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCC[C@@H]5CO)cc4)c3)CC2)cc1OC.[H][H].[H][H]
• InChI: InChI=1S/C29H32N2O6S.2H2/c1-36-26-13-10-22(18-27(26)37-2)29(14-15-29)28(33)30-23-6-3-5-21(17-23)20-8-11-25(12-9-20)38(34,35)31-16-4-7-24(31)19-32;;/h3,5-6,8-13,17-18,24,32H,4,7,14-16,19H2,1-2H3,(H,30,33);2*1H/t24-;;/m1../s1
• InChIKey: WFQPFYIZECKUIA-PPLJNSMQSA-N
• XLogP: 4.68
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 161491383) is 1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen is COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCC[C@@H]5CO)cc4)c3)CC2)cc1OC.[H][H].[H][H].

What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is WFQPFYIZECKUIA-PPLJNSMQSA-N. The full InChI is InChI=1S/C29H32N2O6S.2H2/c1-36-26-13-10-22(18-27(26)37-2)29(14-15-29)28(33)30-23-6-3-5-21(17-23)20-8-11-25(12-9-20)38(34,35)31-16-4-7-24(31)19-32;;/h3,5-6,8-13,17-18,24,32H,4,7,14-16,19H2,1-2H3,(H,30,33);2*1H/t24-;;/m1../s1.

What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen?

1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 540.68 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-N-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 161491383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).