[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate

C21H32N2O5S — CID 8954900

IUPAC[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C21H32N2O5S/c1-4-15(2)23-29(26,27)19-13-11-17(12-14-19)21(25)28-16(3)20(24)22-18-9-7-5-6-8-10-18/h11-16,18,23H,4-10H2,1-3H3,(H,22,24)/t15-,16-/m0/s1
InChIKeyORWLLTNXFTWDSN-HOTGVXAUSA-N
MW424.56 g/mol
LogP3.15
Rot. Bonds8

About [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate (PubChem CID 8954900) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
PubChem CID8954900
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C21H32N2O5S/c1-4-15(2)23-29(26,27)19-13-11-17(12-14-19)21(25)28-16(3)20(24)22-18-9-7-5-6-8-10-18/h11-16,18,23H,4-10H2,1-3H3,(H,22,24)/t15-,16-/m0/s1
InChIKeyORWLLTNXFTWDSN-HOTGVXAUSA-N
XLogP3.15
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954903
[2-(cyclohexylamino)-2-oxoethyl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 7828322
4-[[(2R)-butan-2-yl]sulfamoyl]-N-cyclopentylbenzamide
CID 9214369
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8955010
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8641565
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(phenylsulfamoyl)benzoate
CID 7247776
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828115
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 18080217
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828392
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954891
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954828
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954915

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate (CID 8954900) is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate is CC[C@H](C)NS(=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-[[(2S)-butan-2-yl]sulfamoyl]benzoate?
The InChIKey is ORWLLTNXFTWDSN-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-4-15(2)23-29(26,27)19-13-11-17(12-14-19)21(25)28-16(3)20(24)22-18-9-7-5-6-8-10-18/h11-16,18,23H,4-10H2,1-3H3,(H,22,24)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate?
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate has a molecular weight of 424.56 g/mol, XLogP of 3.15, 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-[[(2S)-butan-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 8954900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).