2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid

C18H27N3O4S — CID 146128266

IUPAC2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H27N3O4S/c22-18(23)17(16-8-4-3-5-9-16)19-12-14-21(15-13-19)26(24,25)20-10-6-1-2-7-11-20/h3-5,8-9,17H,1-2,6-7,10-15H2,(H,22,23)
InChIKeyJRJFQKTXGGPNRO-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.55
Rot. Bonds5

About 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid (PubChem CID 146128266) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid
PubChem CID146128266
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H27N3O4S/c22-18(23)17(16-8-4-3-5-9-16)19-12-14-21(15-13-19)26(24,25)20-10-6-1-2-7-11-20/h3-5,8-9,17H,1-2,6-7,10-15H2,(H,22,23)
InChIKeyJRJFQKTXGGPNRO-UHFFFAOYSA-N
XLogP1.55
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
2-(azocan-1-yl)-2-phenylacetamide
CID 42889497
(1R)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-phenylethanol
CID 31690686
(2R)-2-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-phenylacetamide
CID 34787872
(2R)-N,N-dimethyl-2-(4-methylsulfonylpiperazin-1-yl)-2-phenylacetamide
CID 31873332
(2R)-2-piperidin-1-yl-2-pyridin-4-ylacetic acid
CID 95359616
2-phenyl-2-piperidin-1-ylacetamide;hydrochloride
CID 138401908
(2S)-2-phenyl-2-piperazin-1-ylacetic acid
CID 93409057
2-(1,4-diazepan-1-yl)-2-phenylacetic acid
CID 54890245
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 8692627
2-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylacetic acid
CID 67505976
2-(4-methylpiperidin-1-yl)-2-phenylacetic acid chloride
CID 53350421

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid (CID 146128266) is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid?
The InChIKey is JRJFQKTXGGPNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c22-18(23)17(16-8-4-3-5-9-16)19-12-14-21(15-13-19)26(24,25)20-10-6-1-2-7-11-20/h3-5,8-9,17H,1-2,6-7,10-15H2,(H,22,23).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid?
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-phenylacetic acid has a molecular weight of 381.50 g/mol, XLogP of 1.55, 5 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]-2-phenylacetic acid is sourced from PubChem (CID 146128266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).