propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate

C12H26N4O4S — CID 114461189

IUPACpropan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
SMILESCC(C)OC(=O)NS(=O)(=O)N1CCN(CCCCN)CC1
InChIInChI=1S/C12H26N4O4S/c1-11(2)20-12(17)14-21(18,19)16-9-7-15(8-10-16)6-4-3-5-13/h11H,3-10,13H2,1-2H3,(H,14,17)
InChIKeyYICJODBCXXGUPX-UHFFFAOYSA-N
MW322.43 g/mol
LogP-0.28
Rot. Bonds7

About propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate

propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate (PubChem CID 114461189) has the molecular formula C12H26N4O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
PubChem CID114461189
Molecular FormulaC12H26N4O4S
Molecular Weight322.43 g/mol
Exact Mass322.17
IUPAC Namepropan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
SMILESCC(C)OC(=O)NS(=O)(=O)N1CCN(CCCCN)CC1
InChIInChI=1S/C12H26N4O4S/c1-11(2)20-12(17)14-21(18,19)16-9-7-15(8-10-16)6-4-3-5-13/h11H,3-10,13H2,1-2H3,(H,14,17)
InChIKeyYICJODBCXXGUPX-UHFFFAOYSA-N
XLogP-0.28
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 5-0.28
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-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate
CID 114461191
methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 114461182
propan-2-yl N-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]sulfonylcarbamate
CID 114464217
propan-2-yl N-[4-(2-aminoethyl)piperidin-1-yl]sulfonylcarbamate
CID 114464874
propan-2-yl N-(azepan-1-ylsulfonyl)carbamate
CID 114463100
methyl N-[4-(2-chloroethyl)piperazin-1-yl]sulfonylcarbamate
CID 114466217
4-(4-aminobutyl)-N-cyclopropylpiperazine-1-sulfonamide
CID 114803524
propan-2-yl N-(3-piperazin-1-ylpropylsulfamoyl)carbamate
CID 114461831
propan-2-yl N-[2-(2-aminoethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 112747937
5-[4-(3-methylbutylsulfonyl)piperazin-1-yl]pentan-1-amine
CID 63832633
methyl N-[[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 114461198
methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate
CID 114465560

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate?
The IUPAC name of propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate (CID 114461189) is propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate.
What is the SMILES notation for propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate?
The canonical SMILES for propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate is CC(C)OC(=O)NS(=O)(=O)N1CCN(CCCCN)CC1.
What is the InChIKey of propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate?
The InChIKey is YICJODBCXXGUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O4S/c1-11(2)20-12(17)14-21(18,19)16-9-7-15(8-10-16)6-4-3-5-13/h11H,3-10,13H2,1-2H3,(H,14,17).
What are the key properties of propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate?
propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate has a molecular weight of 322.43 g/mol, XLogP of -0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-(4-aminobutyl)piperazin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 114461189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).