methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate

C10H22N4O4S — CID 114461191

IUPACmethyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCN(CCCCN)CC1
InChIInChI=1S/C10H22N4O4S/c1-18-10(15)12-19(16,17)14-8-6-13(7-9-14)5-3-2-4-11/h2-9,11H2,1H3,(H,12,15)
InChIKeyYTRCEMBALGYKFG-UHFFFAOYSA-N
MW294.38 g/mol
LogP-1.06
Rot. Bonds6

About methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate

methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate (PubChem CID 114461191) has the molecular formula C10H22N4O4S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
PubChem CID114461191
Molecular FormulaC10H22N4O4S
Molecular Weight294.38 g/mol
Exact Mass294.14
IUPAC Namemethyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCN(CCCCN)CC1
InChIInChI=1S/C10H22N4O4S/c1-18-10(15)12-19(16,17)14-8-6-13(7-9-14)5-3-2-4-11/h2-9,11H2,1H3,(H,12,15)
InChIKeyYTRCEMBALGYKFG-UHFFFAOYSA-N
XLogP-1.06
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 114461182
propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
CID 114461189
methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate
CID 114466217
methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate
CID 114465560
methyl N-[[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 114461198
4-(4-aminobutyl)-N-cyclopropylpiperazine-1-sulfonamide
CID 114803524
4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butan-1-amine
CID 55010068
5-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]pentan-1-amine
CID 55010115
methyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 174315697
methyl N-[4-(1-aminopentan-2-yl)piperazin-1-yl]sulfonylcarbamate
CID 114461406
methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate
CID 114466190
methyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate
CID 168931490

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate?
The IUPAC name of methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate (CID 114461191) is methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate.
What is the SMILES notation for methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate?
The canonical SMILES for methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate is COC(=O)NS(=O)(=O)N1CCN(CCCCN)CC1.
What is the InChIKey of methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate?
The InChIKey is YTRCEMBALGYKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4O4S/c1-18-10(15)12-19(16,17)14-8-6-13(7-9-14)5-3-2-4-11/h2-9,11H2,1H3,(H,12,15).
What are the key properties of methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate?
methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate has a molecular weight of 294.38 g/mol, XLogP of -1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 114461191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).