[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

C21H29N3O5S — CID 55310785

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H29N3O5S/c1-15(2)24(4)30(27,28)18-10-8-9-17(13-18)20(26)29-16(3)19(25)23-21(14-22)11-6-5-7-12-21/h8-10,13,15-16H,5-7,11-12H2,1-4H3,(H,23,25)
InChIKeyQUAJIMAAEPUGGS-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.60
Rot. Bonds7

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 55310785) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID55310785
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H29N3O5S/c1-15(2)24(4)30(27,28)18-10-8-9-17(13-18)20(26)29-16(3)19(25)23-21(14-22)11-6-5-7-12-21/h8-10,13,15-16H,5-7,11-12H2,1-4H3,(H,23,25)
InChIKeyQUAJIMAAEPUGGS-UHFFFAOYSA-N
XLogP2.60
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate with MolForge

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Related Compounds

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 18197171
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514652
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708866
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968119
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753100
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9126047
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702776
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (CID 55310785) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is CC(OC(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is QUAJIMAAEPUGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-15(2)24(4)30(27,28)18-10-8-9-17(13-18)20(26)29-16(3)19(25)23-21(14-22)11-6-5-7-12-21/h8-10,13,15-16H,5-7,11-12H2,1-4H3,(H,23,25).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 435.55 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 55310785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).