[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate

C20H28N2O5S — CID 8955010

IUPAC[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C20H28N2O5S/c1-3-14-21-28(25,26)18-12-10-16(11-13-18)20(24)27-15(2)19(23)22-17-8-6-4-5-7-9-17/h3,10-13,15,17,21H,1,4-9,14H2,2H3,(H,22,23)/t15-/m0/s1
InChIKeyBOYPYLGZWBPOAT-HNNXBMFYSA-N
MW408.52 g/mol
LogP2.54
Rot. Bonds8

About [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate (PubChem CID 8955010) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
PubChem CID8955010
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C20H28N2O5S/c1-3-14-21-28(25,26)18-12-10-16(11-13-18)20(24)27-15(2)19(23)22-17-8-6-4-5-7-9-17/h3,10-13,15,17,21H,1,4-9,14H2,2H3,(H,22,23)/t15-/m0/s1
InChIKeyBOYPYLGZWBPOAT-HNNXBMFYSA-N
XLogP2.54
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828392
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954903
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954900
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987385
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828115
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8955054
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 18080217
[2-(cyclopentylamino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828443
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828390
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954828
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(phenylsulfamoyl)benzoate
CID 7247776

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate (CID 8955010) is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCCCC2)cc1.
What is the InChIKey of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is BOYPYLGZWBPOAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-3-14-21-28(25,26)18-12-10-16(11-13-18)20(24)27-15(2)19(23)22-17-8-6-4-5-7-9-17/h3,10-13,15,17,21H,1,4-9,14H2,2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate?
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 408.52 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 8955010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).