[2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

C21H30N2O5S — CID 7377101

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCCCCC1
InChIInChI=1S/C21H30N2O5S/c24-20(22-18-8-4-1-2-5-9-18)16-28-21(25)17-10-12-19(13-11-17)29(26,27)23-14-6-3-7-15-23/h10-13,18H,1-9,14-16H2,(H,22,24)
InChIKeyBRHVUYIEOGABOB-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.86
Rot. Bonds6

About [2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 7377101) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID7377101
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCCCCC1
InChIInChI=1S/C21H30N2O5S/c24-20(22-18-8-4-1-2-5-9-18)16-28-21(25)17-10-12-19(13-11-17)29(26,27)23-14-6-3-7-15-23/h10-13,18H,1-9,14-16H2,(H,22,24)
InChIKeyBRHVUYIEOGABOB-UHFFFAOYSA-N
XLogP2.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46793806
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 41070587
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5162087
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 7555500
[2-(cyclohexylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531679
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42970356
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-(cyclohexylamino)-2-oxoethyl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 7828322
[2-(cyclooctylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2432953
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 7377101) is [2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is BRHVUYIEOGABOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c24-20(22-18-8-4-1-2-5-9-18)16-28-21(25)17-10-12-19(13-11-17)29(26,27)23-14-6-3-7-15-23/h10-13,18H,1-9,14-16H2,(H,22,24).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 422.55 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7377101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).