[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate

C19H28N2O5S — CID 46812277

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C19H28N2O5S/c1-11-7-5-6-8-16(11)21-18(22)14(4)26-19(23)15-9-12(2)13(3)17(10-15)27(20,24)25/h9-11,14,16H,5-8H2,1-4H3,(H,21,22)(H2,20,24,25)
InChIKeyNQXYBKIZWYHKKF-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.19
Rot. Bonds5

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate (PubChem CID 46812277) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
PubChem CID46812277
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C19H28N2O5S/c1-11-7-5-6-8-16(11)21-18(22)14(4)26-19(23)15-9-12(2)13(3)17(10-15)27(20,24)25/h9-11,14,16H,5-8H2,1-4H3,(H,21,22)(H2,20,24,25)
InChIKeyNQXYBKIZWYHKKF-UHFFFAOYSA-N
XLogP2.19
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate with MolForge

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Related Compounds

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 46812265
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925391
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925388
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974492
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973481
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 55423707
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968110
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753083
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968111
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate (CID 46812277) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate is Cc1cc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc(S(N)(=O)=O)c1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The InChIKey is NQXYBKIZWYHKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-11-7-5-6-8-16(11)21-18(22)14(4)26-19(23)15-9-12(2)13(3)17(10-15)27(20,24)25/h9-11,14,16H,5-8H2,1-4H3,(H,21,22)(H2,20,24,25).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate has a molecular weight of 396.51 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate is sourced from PubChem (CID 46812277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).