1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone

C24H31NO4S — CID 157402920

IUPAC1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone
SMILESCC(=O)c1cc(S(=O)(=O)C[C@@H]2CCN(Cc3ccc(OC(C)C)cc3)C2)ccc1C
InChIInChI=1S/C24H31NO4S/c1-17(2)29-22-8-6-20(7-9-22)14-25-12-11-21(15-25)16-30(27,28)23-10-5-18(3)24(13-23)19(4)26/h5-10,13,17,21H,11-12,14-16H2,1-4H3/t21-/m1/s1
InChIKeyBNJNUTIHIWRXIB-OAQYLSRUSA-N
MW429.58 g/mol
LogP4.28
Rot. Bonds8

About 1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone

1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone (PubChem CID 157402920) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is 1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone
PubChem CID157402920
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone
SMILESCC(=O)c1cc(S(=O)(=O)C[C@@H]2CCN(Cc3ccc(OC(C)C)cc3)C2)ccc1C
InChIInChI=1S/C24H31NO4S/c1-17(2)29-22-8-6-20(7-9-22)14-25-12-11-21(15-25)16-30(27,28)23-10-5-18(3)24(13-23)19(4)26/h5-10,13,17,21H,11-12,14-16H2,1-4H3/t21-/m1/s1
InChIKeyBNJNUTIHIWRXIB-OAQYLSRUSA-N
XLogP4.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone?
The IUPAC name of 1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone (CID 157402920) is 1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone is CC(=O)c1cc(S(=O)(=O)C[C@@H]2CCN(Cc3ccc(OC(C)C)cc3)C2)ccc1C.
What is the InChIKey of 1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone?
The InChIKey is BNJNUTIHIWRXIB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-17(2)29-22-8-6-20(7-9-22)14-25-12-11-21(15-25)16-30(27,28)23-10-5-18(3)24(13-23)19(4)26/h5-10,13,17,21H,11-12,14-16H2,1-4H3/t21-/m1/s1.
What are the key properties of 1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone?
1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone has a molecular weight of 429.58 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone is sourced from PubChem (CID 157402920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).