1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone

C23H29NO4S — CID 161266370

IUPAC1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)C[C@@H]2CCN(Cc3ccc(OC(C)C)cc3)C2)c1
InChIInChI=1S/C23H29NO4S/c1-17(2)28-22-9-7-19(8-10-22)14-24-12-11-20(15-24)16-29(26,27)23-6-4-5-21(13-23)18(3)25/h4-10,13,17,20H,11-12,14-16H2,1-3H3/t20-/m1/s1
InChIKeyVDFXJWAQVBCJED-HXUWFJFHSA-N
MW415.56 g/mol
LogP3.97
Rot. Bonds8

About 1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone

1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone (PubChem CID 161266370) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone
PubChem CID161266370
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)C[C@@H]2CCN(Cc3ccc(OC(C)C)cc3)C2)c1
InChIInChI=1S/C23H29NO4S/c1-17(2)28-22-9-7-19(8-10-22)14-24-12-11-20(15-24)16-29(26,27)23-6-4-5-21(13-23)18(3)25/h4-10,13,17,20H,11-12,14-16H2,1-3H3/t20-/m1/s1
InChIKeyVDFXJWAQVBCJED-HXUWFJFHSA-N
XLogP3.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone (CID 161266370) is 1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)C[C@@H]2CCN(Cc3ccc(OC(C)C)cc3)C2)c1.
What is the InChIKey of 1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone?
The InChIKey is VDFXJWAQVBCJED-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-17(2)28-22-9-7-19(8-10-22)14-24-12-11-20(15-24)16-29(26,27)23-6-4-5-21(13-23)18(3)25/h4-10,13,17,20H,11-12,14-16H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone?
1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone has a molecular weight of 415.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone is sourced from PubChem (CID 161266370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).