propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate

C13H24N2O5S — CID 114463754

IUPACpropan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate
SMILESCC(=O)CC1CCCCCN1S(=O)(=O)NC(=O)OC(C)C
InChIInChI=1S/C13H24N2O5S/c1-10(2)20-13(17)14-21(18,19)15-8-6-4-5-7-12(15)9-11(3)16/h10,12H,4-9H2,1-3H3,(H,14,17)
InChIKeyVPHJKQQCTSSWQN-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.59
Rot. Bonds5

About propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate

propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate (PubChem CID 114463754) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate
PubChem CID114463754
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Namepropan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate
SMILESCC(=O)CC1CCCCCN1S(=O)(=O)NC(=O)OC(C)C
InChIInChI=1S/C13H24N2O5S/c1-10(2)20-13(17)14-21(18,19)15-8-6-4-5-7-12(15)9-11(3)16/h10,12H,4-9H2,1-3H3,(H,14,17)
InChIKeyVPHJKQQCTSSWQN-UHFFFAOYSA-N
XLogP1.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-(propan-2-yloxycarbonylsulfamoyl)piperidin-2-yl]acetate
CID 114465457
propan-2-yl N-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114464141
propan-2-yl N-[2-(2-aminoethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 112747937
methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate
CID 114464433
1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one
CID 79593615
(2S)-1-(propan-2-yloxycarbonylsulfamoyl)pyrrolidine-2-carboxylic acid
CID 104929099
propan-2-yl N-(azepan-1-ylsulfonyl)carbamate
CID 114463100
N-(2-methylpropyl)-2-(2-oxopropyl)pyrrolidine-1-sulfonamide
CID 114815362
1-(1-piperidin-1-ylsulfonylpyrrolidin-2-yl)propan-2-one
CID 79546293
ethyl N-[2-(2-hydroxypropyl)piperidin-1-yl]sulfonylcarbamate
CID 114464428
1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one
CID 79553608
propan-2-yl N-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate
CID 102786595

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate?
The IUPAC name of propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate (CID 114463754) is propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate.
What is the SMILES notation for propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate?
The canonical SMILES for propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate is CC(=O)CC1CCCCCN1S(=O)(=O)NC(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate?
The InChIKey is VPHJKQQCTSSWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-10(2)20-13(17)14-21(18,19)15-8-6-4-5-7-12(15)9-11(3)16/h10,12H,4-9H2,1-3H3,(H,14,17).
What are the key properties of propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate?
propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate has a molecular weight of 320.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate is sourced from PubChem (CID 114463754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).