(2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one

C18H19ClN2O3S2 — CID 38976733

IUPAC(2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O3S2/c1-13(18(22)14-4-6-15(19)7-5-14)25-17-9-8-16(12-20-17)26(23,24)21-10-2-3-11-21/h4-9,12-13H,2-3,10-11H2,1H3/t13-/m1/s1
InChIKeyLXOCGIROSIHRFA-CYBMUJFWSA-N
MW410.95 g/mol
LogP3.88
Rot. Bonds6

About (2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one

(2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one (PubChem CID 38976733) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is (2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
PubChem CID38976733
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC Name(2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O3S2/c1-13(18(22)14-4-6-15(19)7-5-14)25-17-9-8-16(12-20-17)26(23,24)21-10-2-3-11-21/h4-9,12-13H,2-3,10-11H2,1H3/t13-/m1/s1
InChIKeyLXOCGIROSIHRFA-CYBMUJFWSA-N
XLogP3.88
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one with MolForge

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Related Compounds

1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 46583557
(2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 38969397
(2S)-1-(4-fluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 38974194
(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
6-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
CID 38968038
6-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
CID 42952340
N-(2,5-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46815261
methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate
CID 42929024
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 41204626
(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561730
(2S)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561729
N-cycloheptyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625230

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one (CID 38976733) is (2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one is C[C@@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
The InChIKey is LXOCGIROSIHRFA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19ClN2O3S2/c1-13(18(22)14-4-6-15(19)7-5-14)25-17-9-8-16(12-20-17)26(23,24)21-10-2-3-11-21/h4-9,12-13H,2-3,10-11H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
(2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one has a molecular weight of 410.95 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one is sourced from PubChem (CID 38976733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).