1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

C16H21ClFNO3S — CID 97417138

IUPAC1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESCC(C)(C)S(=O)(=O)[C@H]1CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C16H21ClFNO3S/c1-16(2,3)23(21,22)11-7-8-19(10-11)15(20)9-12-13(17)5-4-6-14(12)18/h4-6,11H,7-10H2,1-3H3/t11-/m0/s1
InChIKeySIWJCPAJBBFRJM-NSHDSACASA-N
MW361.87 g/mol
LogP2.84
Rot. Bonds3

About 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone

1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 97417138) has the molecular formula C16H21ClFNO3S and a molecular weight of 361.87 g/mol. Its IUPAC name is 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID97417138
Molecular FormulaC16H21ClFNO3S
Molecular Weight361.87 g/mol
Exact Mass361.09
IUPAC Name1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESCC(C)(C)S(=O)(=O)[C@H]1CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C16H21ClFNO3S/c1-16(2,3)23(21,22)11-7-8-19(10-11)15(20)9-12-13(17)5-4-6-14(12)18/h4-6,11H,7-10H2,1-3H3/t11-/m0/s1
InChIKeySIWJCPAJBBFRJM-NSHDSACASA-N
XLogP2.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 52.84
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]-2-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 97417138) is 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone is CC(C)(C)S(=O)(=O)[C@H]1CCN(C(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is SIWJCPAJBBFRJM-NSHDSACASA-N. The full InChI is InChI=1S/C16H21ClFNO3S/c1-16(2,3)23(21,22)11-7-8-19(10-11)15(20)9-12-13(17)5-4-6-14(12)18/h4-6,11H,7-10H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 361.87 g/mol, XLogP of 2.84, 3 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]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 97417138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).