1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen

C29H31F2NO6S — CID 161356464

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen (PubChem CID 161356464) has the molecular formula C29H31F2NO6S and a molecular weight of 559.63 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen
• PubChem CID: 161356464
• Molecular Formula: C29H31F2NO6S
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.18
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen
• SMILES: O=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)c1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H]
• InChI: InChI=1S/C29H27F2NO6S.2H2/c30-29(31)37-25-11-8-22(17-26(25)38-29)28(12-13-28)27(34)16-19-3-1-4-21(15-19)20-6-9-24(10-7-20)39(35,36)32-14-2-5-23(32)18-33;;/h1,3-4,6-11,15,17,23,33H,2,5,12-14,16,18H2;2*1H/t23-;;/m1../s1
• InChIKey: VOPNNBYBQZFSLY-MQWQBNKOSA-N
• XLogP: 5.16
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen?

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen (CID 161356464) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen.

What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen?

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen is O=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)c1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].

What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen?

The InChIKey is VOPNNBYBQZFSLY-MQWQBNKOSA-N. The full InChI is InChI=1S/C29H27F2NO6S.2H2/c30-29(31)37-25-11-8-22(17-26(25)38-29)28(12-13-28)27(34)16-19-3-1-4-21(15-19)20-6-9-24(10-7-20)39(35,36)32-14-2-5-23(32)18-33;;/h1,3-4,6-11,15,17,23,33H,2,5,12-14,16,18H2;2*1H/t23-;;/m1../s1.

What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen?

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen has a molecular weight of 559.63 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethanone;molecular hydrogen is sourced from PubChem (CID 161356464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).