[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate

C21H32N2O5S — CID 8988493

IUPAC[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)NC(C)(C)C)c1)C(=O)NC1CCCCCC1
InChIInChI=1S/C21H32N2O5S/c1-15(19(24)22-17-11-7-5-6-8-12-17)28-20(25)16-10-9-13-18(14-16)29(26,27)23-21(2,3)4/h9-10,13-15,17,23H,5-8,11-12H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyCFNGBEZZRTZEHW-HNNXBMFYSA-N
MW424.56 g/mol
LogP3.15
Rot. Bonds6

About [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate (PubChem CID 8988493) 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] 3-(tert-butylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
PubChem CID8988493
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)NC(C)(C)C)c1)C(=O)NC1CCCCCC1
InChIInChI=1S/C21H32N2O5S/c1-15(19(24)22-17-11-7-5-6-8-12-17)28-20(25)16-10-9-13-18(14-16)29(26,27)23-21(2,3)4/h9-10,13-15,17,23H,5-8,11-12H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyCFNGBEZZRTZEHW-HNNXBMFYSA-N
XLogP3.15
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 42922356
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
3-(tert-butylsulfamoyl)-N-cyclopentylbenzamide
CID 9214321
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 8988485
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 8988487
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 40972763
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666884
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975410
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate
CID 9016814
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 7838656

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate (CID 8988493) is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate is C[C@H](OC(=O)c1cccc(S(=O)(=O)NC(C)(C)C)c1)C(=O)NC1CCCCCC1.
What is the InChIKey of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
The InChIKey is CFNGBEZZRTZEHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-15(19(24)22-17-11-7-5-6-8-12-17)28-20(25)16-10-9-13-18(14-16)29(26,27)23-21(2,3)4/h9-10,13-15,17,23H,5-8,11-12H2,1-4H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate?
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate has a molecular weight of 424.56 g/mol, XLogP of 3.15, 6 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] 3-(tert-butylsulfamoyl)benzoate is sourced from PubChem (CID 8988493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).