1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one

C17H23Cl2NO3S — CID 97427251

IUPAC1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one
SMILESCC(C)(C)S(=O)(=O)[C@H]1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H23Cl2NO3S/c1-17(2,3)24(22,23)13-8-9-20(11-13)16(21)7-5-12-4-6-14(18)15(19)10-12/h4,6,10,13H,5,7-9,11H2,1-3H3/t13-/m0/s1
InChIKeyPBUMZMIMCCBVOD-ZDUSSCGKSA-N
MW392.35 g/mol
LogP3.74
Rot. Bonds4

About 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one

1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one (PubChem CID 97427251) has the molecular formula C17H23Cl2NO3S and a molecular weight of 392.35 g/mol. Its IUPAC name is 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one
PubChem CID97427251
Molecular FormulaC17H23Cl2NO3S
Molecular Weight392.35 g/mol
Exact Mass391.08
IUPAC Name1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one
SMILESCC(C)(C)S(=O)(=O)[C@H]1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H23Cl2NO3S/c1-17(2,3)24(22,23)13-8-9-20(11-13)16(21)7-5-12-4-6-14(18)15(19)10-12/h4,6,10,13H,5,7-9,11H2,1-3H3/t13-/m0/s1
InChIKeyPBUMZMIMCCBVOD-ZDUSSCGKSA-N
XLogP3.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one?
The IUPAC name of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one (CID 97427251) is 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one is CC(C)(C)S(=O)(=O)[C@H]1CCN(C(=O)CCc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one?
The InChIKey is PBUMZMIMCCBVOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23Cl2NO3S/c1-17(2,3)24(22,23)13-8-9-20(11-13)16(21)7-5-12-4-6-14(18)15(19)10-12/h4,6,10,13H,5,7-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one?
1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one has a molecular weight of 392.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 97427251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).