3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide

C18H28N4O5S2 — CID 55512311

IUPAC3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C18H28N4O5S2/c19-28(24,25)16-6-5-7-17(14-16)29(26,27)22-12-10-20(11-13-22)15-18(23)21-8-3-1-2-4-9-21/h5-7,14H,1-4,8-13,15H2,(H2,19,24,25)
InChIKeyMKBALFKXILXFNY-UHFFFAOYSA-N
MW444.58 g/mol
LogP0.04
Rot. Bonds5

About 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide

3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 55512311) has the molecular formula C18H28N4O5S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
PubChem CID55512311
Molecular FormulaC18H28N4O5S2
Molecular Weight444.58 g/mol
Exact Mass444.15
IUPAC Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C18H28N4O5S2/c19-28(24,25)16-6-5-7-17(14-16)29(26,27)22-12-10-20(11-13-22)15-18(23)21-8-3-1-2-4-9-21/h5-7,14H,1-4,8-13,15H2,(H2,19,24,25)
InChIKeyMKBALFKXILXFNY-UHFFFAOYSA-N
XLogP0.04
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902944
N,N-diethyl-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 24525790
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826169
2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35386227
2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 57430490
1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 55639416
dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 71902439
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8771330
1-morpholin-4-yl-2-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-1-yl]ethanone
CID 30961426

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide (CID 55512311) is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide is NS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c1.
What is the InChIKey of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is MKBALFKXILXFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5S2/c19-28(24,25)16-6-5-7-17(14-16)29(26,27)22-12-10-20(11-13-22)15-18(23)21-8-3-1-2-4-9-21/h5-7,14H,1-4,8-13,15H2,(H2,19,24,25).
What are the key properties of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide?
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 444.58 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 55512311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).