(2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one

C16H19BrClNO3S — CID 97319363

IUPAC(2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H19BrClNO3S/c17-11-7-8-16(13(18)10-11)23(21,22)19-9-3-5-14(19)12-4-1-2-6-15(12)20/h7-8,10,12,14H,1-6,9H2/t12-,14+/m0/s1
InChIKeyVOCPTVXGWYEZFU-GXTWGEPZSA-N
MW420.76 g/mol
LogP4.01
Rot. Bonds3

About (2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one

(2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 97319363) has the molecular formula C16H19BrClNO3S and a molecular weight of 420.76 g/mol. Its IUPAC name is (2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one
PubChem CID97319363
Molecular FormulaC16H19BrClNO3S
Molecular Weight420.76 g/mol
Exact Mass419.00
IUPAC Name(2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H19BrClNO3S/c17-11-7-8-16(13(18)10-11)23(21,22)19-9-3-5-14(19)12-4-1-2-6-15(12)20/h7-8,10,12,14H,1-6,9H2/t12-,14+/m0/s1
InChIKeyVOCPTVXGWYEZFU-GXTWGEPZSA-N
XLogP4.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.76
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43084223
1-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylpiperidine
CID 42999354
1-(4-bromo-2-chlorophenyl)sulfonyl-N,N-dimethylpyrrolidine-2-carboxamide
CID 60700592
1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane
CID 62044969
2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one
CID 136531002
2-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]cyclopentan-1-one
CID 79539689
(3S)-1-(4-bromo-2-chlorophenyl)sulfonylpiperidin-3-ol
CID 107225177
[1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984801
[1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 47017134
2-(2-oxocyclohexyl)pyrrolidine-1-sulfonamide
CID 104626564
1-(4-bromo-2-fluorophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 116528534
2-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one
CID 79539732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one (CID 97319363) is (2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of (2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is VOCPTVXGWYEZFU-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H19BrClNO3S/c17-11-7-8-16(13(18)10-11)23(21,22)19-9-3-5-14(19)12-4-1-2-6-15(12)20/h7-8,10,12,14H,1-6,9H2/t12-,14+/m0/s1.
What are the key properties of (2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one?
(2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 420.76 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 97319363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).