methyl 4-(azocan-1-ylsulfonyl)butanoate

C12H23NO4S — CID 54952325

IUPACmethyl 4-(azocan-1-ylsulfonyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCCCCCC1
InChIInChI=1S/C12H23NO4S/c1-17-12(14)8-7-11-18(15,16)13-9-5-3-2-4-6-10-13/h2-11H2,1H3
InChIKeyXRPPYOOZWVJLBC-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.54
Rot. Bonds5

About methyl 4-(azocan-1-ylsulfonyl)butanoate

methyl 4-(azocan-1-ylsulfonyl)butanoate (PubChem CID 54952325) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 4-(azocan-1-ylsulfonyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(azocan-1-ylsulfonyl)butanoate
PubChem CID54952325
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namemethyl 4-(azocan-1-ylsulfonyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCCCCCC1
InChIInChI=1S/C12H23NO4S/c1-17-12(14)8-7-11-18(15,16)13-9-5-3-2-4-6-10-13/h2-11H2,1H3
InChIKeyXRPPYOOZWVJLBC-UHFFFAOYSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
CID 61457490
2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62823770
methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
CID 63852603
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate
CID 80552640
methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate
CID 115634589
methyl 4-(4-ethoxypiperidin-1-yl)sulfonylbutanoate
CID 61460355
methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate
CID 62773273
ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate
CID 81308490
methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460356
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate
CID 115307199
methyl 4-[3-(methanesulfonamido)piperidin-1-yl]sulfonylbutanoate
CID 61460744

Frequently Asked Questions

What is the IUPAC name of methyl 4-(azocan-1-ylsulfonyl)butanoate?
The IUPAC name of methyl 4-(azocan-1-ylsulfonyl)butanoate (CID 54952325) is methyl 4-(azocan-1-ylsulfonyl)butanoate.
What is the SMILES notation for methyl 4-(azocan-1-ylsulfonyl)butanoate?
The canonical SMILES for methyl 4-(azocan-1-ylsulfonyl)butanoate is COC(=O)CCCS(=O)(=O)N1CCCCCCC1.
What is the InChIKey of methyl 4-(azocan-1-ylsulfonyl)butanoate?
The InChIKey is XRPPYOOZWVJLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-17-12(14)8-7-11-18(15,16)13-9-5-3-2-4-6-10-13/h2-11H2,1H3.
What are the key properties of methyl 4-(azocan-1-ylsulfonyl)butanoate?
methyl 4-(azocan-1-ylsulfonyl)butanoate has a molecular weight of 277.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azocan-1-ylsulfonyl)butanoate is sourced from PubChem (CID 54952325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).