(2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one

C18H25IO3S — CID 66918908

IUPAC(2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)[C@H](CC1CCCC1)c1ccc(S(C)(=O)=O)c(I)c1
InChIInChI=1S/C18H25IO3S/c1-12(2)18(20)15(10-13-6-4-5-7-13)14-8-9-17(16(19)11-14)23(3,21)22/h8-9,11-13,15H,4-7,10H2,1-3H3/t15-/m1/s1
InChIKeyGVXFROVMQQEFQI-OAHLLOKOSA-N
MW448.37 g/mol
LogP4.58
Rot. Bonds6

About (2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one

(2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one (PubChem CID 66918908) has the molecular formula C18H25IO3S and a molecular weight of 448.37 g/mol. Its IUPAC name is (2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name(2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one
PubChem CID66918908
Molecular FormulaC18H25IO3S
Molecular Weight448.37 g/mol
Exact Mass448.06
IUPAC Name(2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)[C@H](CC1CCCC1)c1ccc(S(C)(=O)=O)c(I)c1
InChIInChI=1S/C18H25IO3S/c1-12(2)18(20)15(10-13-6-4-5-7-13)14-8-9-17(16(19)11-14)23(3,21)22/h8-9,11-13,15H,4-7,10H2,1-3H3/t15-/m1/s1
InChIKeyGVXFROVMQQEFQI-OAHLLOKOSA-N
XLogP4.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
CID 18626638
sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride
CID 173032720
3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid
CID 22315128
1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea
CID 67486721
3-cyclopentyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid;2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanamide
CID 158637658
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyrimidin-2-ylpropanamide
CID 22315196
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)propanamide
CID 67189693
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyrimidin-4-ylpropanamide
CID 22315215
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide
CID 23394564
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide
CID 67483008
2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentyl-N-(2-methylpyrimidin-4-yl)propanamide
CID 22315256
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide
CID 67192146

Frequently Asked Questions

What is the IUPAC name of (2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one?
The IUPAC name of (2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one (CID 66918908) is (2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one.
What is the SMILES notation for (2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one?
The canonical SMILES for (2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one is CC(C)C(=O)[C@H](CC1CCCC1)c1ccc(S(C)(=O)=O)c(I)c1.
What is the InChIKey of (2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one?
The InChIKey is GVXFROVMQQEFQI-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25IO3S/c1-12(2)18(20)15(10-13-6-4-5-7-13)14-8-9-17(16(19)11-14)23(3,21)22/h8-9,11-13,15H,4-7,10H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one?
(2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one has a molecular weight of 448.37 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one is sourced from PubChem (CID 66918908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).