(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide

C20H23Cl2N3O3S2 — CID 41204626

IUPAC(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
SMILESC[C@@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C20H23Cl2N3O3S2/c1-14(20(26)24-17-8-6-7-16(21)19(17)22)29-18-10-9-15(13-23-18)30(27,28)25-11-4-2-3-5-12-25/h6-10,13-14H,2-5,11-12H2,1H3,(H,24,26)/t14-/m1/s1
InChIKeyYIZBEAPVMTVVID-CQSZACIVSA-N
MW488.46 g/mol
LogP5.07
Rot. Bonds6

About (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide

(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide (PubChem CID 41204626) has the molecular formula C20H23Cl2N3O3S2 and a molecular weight of 488.46 g/mol. Its IUPAC name is (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
PubChem CID41204626
Molecular FormulaC20H23Cl2N3O3S2
Molecular Weight488.46 g/mol
Exact Mass487.06
IUPAC Name(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
SMILESC[C@@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C20H23Cl2N3O3S2/c1-14(20(26)24-17-8-6-7-16(21)19(17)22)29-18-10-9-15(13-23-18)30(27,28)25-11-4-2-3-5-12-25/h6-10,13-14H,2-5,11-12H2,1H3,(H,24,26)/t14-/m1/s1
InChIKeyYIZBEAPVMTVVID-CQSZACIVSA-N
XLogP5.07
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide with MolForge

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Related Compounds

N-(2,5-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46815261
(2S)-N-(2-phenylphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 41327672
(2S)-N-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7779790
N-(2,3-dichlorophenyl)-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide
CID 43029283
(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
N-(3-fluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625514
(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
(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561730
(2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 38969397
methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate
CID 42929024

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The IUPAC name of (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide (CID 41204626) is (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide is C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The InChIKey is YIZBEAPVMTVVID-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S2/c1-14(20(26)24-17-8-6-7-16(21)19(17)22)29-18-10-9-15(13-23-18)30(27,28)25-11-4-2-3-5-12-25/h6-10,13-14H,2-5,11-12H2,1H3,(H,24,26)/t14-/m1/s1.
What are the key properties of (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide has a molecular weight of 488.46 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide is sourced from PubChem (CID 41204626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).