(2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one

C19H21ClN2O3S2 — CID 38969397

IUPAC(2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O3S2/c1-14(19(23)15-6-5-7-16(20)12-15)26-18-9-8-17(13-21-18)27(24,25)22-10-3-2-4-11-22/h5-9,12-14H,2-4,10-11H2,1H3/t14-/m0/s1
InChIKeyUIACRTMNLRMBBO-AWEZNQCLSA-N
MW424.98 g/mol
LogP4.27
Rot. Bonds6

About (2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one

(2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one (PubChem CID 38969397) has the molecular formula C19H21ClN2O3S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is (2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
PubChem CID38969397
Molecular FormulaC19H21ClN2O3S2
Molecular Weight424.98 g/mol
Exact Mass424.07
IUPAC Name(2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O3S2/c1-14(19(23)15-6-5-7-16(20)12-15)26-18-9-8-17(13-21-18)27(24,25)22-10-3-2-4-11-22/h5-9,12-14H,2-4,10-11H2,1H3/t14-/m0/s1
InChIKeyUIACRTMNLRMBBO-AWEZNQCLSA-N
XLogP4.27
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one with MolForge

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Related Compounds

(2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 38976733
1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 46583557
N-(2,5-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46815261
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 41204626
methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate
CID 42929024
(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 41136736
(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
N-(3-fluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625514
(2S)-1-(4-fluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 38974194

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one (CID 38969397) is (2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one is C[C@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of (2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
The InChIKey is UIACRTMNLRMBBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21ClN2O3S2/c1-14(19(23)15-6-5-7-16(20)12-15)26-18-9-8-17(13-21-18)27(24,25)22-10-3-2-4-11-22/h5-9,12-14H,2-4,10-11H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
(2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one has a molecular weight of 424.98 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one is sourced from PubChem (CID 38969397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).