3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one

C18H23Cl2NO3S — CID 97010727

IUPAC3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)C1CCCC1)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H23Cl2NO3S/c19-15-8-7-13(12-16(15)20)17-6-3-10-21(17)18(22)9-11-25(23,24)14-4-1-2-5-14/h7-8,12,14,17H,1-6,9-11H2/t17-/m0/s1
InChIKeyCHPJWXRUIUBDDY-KRWDZBQOSA-N
MW404.36 g/mol
LogP4.40
Rot. Bonds5

About 3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one

3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 97010727) has the molecular formula C18H23Cl2NO3S and a molecular weight of 404.36 g/mol. Its IUPAC name is 3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID97010727
Molecular FormulaC18H23Cl2NO3S
Molecular Weight404.36 g/mol
Exact Mass403.08
IUPAC Name3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)C1CCCC1)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H23Cl2NO3S/c19-15-8-7-13(12-16(15)20)17-6-3-10-21(17)18(22)9-11-25(23,24)14-4-1-2-5-14/h7-8,12,14,17H,1-6,9-11H2/t17-/m0/s1
InChIKeyCHPJWXRUIUBDDY-KRWDZBQOSA-N
XLogP4.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one (CID 97010727) is 3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one is O=C(CCS(=O)(=O)C1CCCC1)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is CHPJWXRUIUBDDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23Cl2NO3S/c19-15-8-7-13(12-16(15)20)17-6-3-10-21(17)18(22)9-11-25(23,24)14-4-1-2-5-14/h7-8,12,14,17H,1-6,9-11H2/t17-/m0/s1.
What are the key properties of 3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one?
3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 404.36 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfonyl-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97010727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).