2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide

C19H30N4O3S — CID 18137664

IUPAC2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide
SMILESO=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)NCc1ccccc1
InChIInChI=1S/C19H30N4O3S/c24-19(20-16-18-8-4-3-5-9-18)17-21-12-14-23(15-13-21)27(25,26)22-10-6-1-2-7-11-22/h3-5,8-9H,1-2,6-7,10-17H2,(H,20,24)
InChIKeyMGKRMHRCGCRWOL-UHFFFAOYSA-N
MW394.54 g/mol
LogP1.04
Rot. Bonds6

About 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide (PubChem CID 18137664) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide
PubChem CID18137664
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide
SMILESO=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)NCc1ccccc1
InChIInChI=1S/C19H30N4O3S/c24-19(20-16-18-8-4-3-5-9-18)17-21-12-14-23(15-13-21)27(25,26)22-10-6-1-2-7-11-22/h3-5,8-9H,1-2,6-7,10-17H2,(H,20,24)
InChIKeyMGKRMHRCGCRWOL-UHFFFAOYSA-N
XLogP1.04
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzylacetamide
CID 6467232
N-benzyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30636341
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
N-benzyl-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758132
N-benzyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 30636979
N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 24607550
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 38748405
N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide
CID 163526789
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
N-benzyl-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 137341250
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-naphthalen-2-ylacetamide
CID 16599046
2-(4-benzoylpiperidin-1-yl)-N-benzylacetamide
CID 26037570

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide (CID 18137664) is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide is O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)NCc1ccccc1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide?
The InChIKey is MGKRMHRCGCRWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S/c24-19(20-16-18-8-4-3-5-9-18)17-21-12-14-23(15-13-21)27(25,26)22-10-6-1-2-7-11-22/h3-5,8-9H,1-2,6-7,10-17H2,(H,20,24).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide?
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide has a molecular weight of 394.54 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-benzylacetamide is sourced from PubChem (CID 18137664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).