methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate

C15H22N2O4S2 — CID 42929024

IUPACmethyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1
InChIInChI=1S/C15H22N2O4S2/c1-12(15(18)21-2)22-14-8-7-13(11-16-14)23(19,20)17-9-5-3-4-6-10-17/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyYVPPGQDWHMJOFC-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.30
Rot. Bonds5

About methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate

methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate (PubChem CID 42929024) has the molecular formula C15H22N2O4S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate
PubChem CID42929024
Molecular FormulaC15H22N2O4S2
Molecular Weight358.49 g/mol
Exact Mass358.10
IUPAC Namemethyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1
InChIInChI=1S/C15H22N2O4S2/c1-12(15(18)21-2)22-14-8-7-13(11-16-14)23(19,20)17-9-5-3-4-6-10-17/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyYVPPGQDWHMJOFC-UHFFFAOYSA-N
XLogP2.30
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
(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)-N-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7779790
(2R)-N-methyl-N-phenyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 25343806
1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
CID 22109709
(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
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 41204626
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 41136736
ethyl (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanoate
CID 52511353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate (CID 42929024) is methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate is COC(=O)C(C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1.
What is the InChIKey of methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is YVPPGQDWHMJOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S2/c1-12(15(18)21-2)22-14-8-7-13(11-16-14)23(19,20)17-9-5-3-4-6-10-17/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate?
methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 358.49 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 42929024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).