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

C19H27N3O6S — CID 46812265

IUPAC[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C19H27N3O6S/c1-11-9-14(10-16(12(11)2)29(20,26)27)18(24)28-13(3)17(23)22-19(25)21-15-7-5-4-6-8-15/h9-10,13,15H,4-8H2,1-3H3,(H2,20,26,27)(H2,21,22,23,25)
InChIKeyUJGSUEBDTZAHNQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.65
Rot. Bonds5

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

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate (PubChem CID 46812265) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
PubChem CID46812265
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C19H27N3O6S/c1-11-9-14(10-16(12(11)2)29(20,26)27)18(24)28-13(3)17(23)22-19(25)21-15-7-5-4-6-8-15/h9-10,13,15H,4-8H2,1-3H3,(H2,20,26,27)(H2,21,22,23,25)
InChIKeyUJGSUEBDTZAHNQ-UHFFFAOYSA-N
XLogP1.65
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749163
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 55423707
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 46812277
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476830
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133587
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 46790726
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 8021667
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828115
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844460
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 55358871
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate
CID 61322016

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate (CID 46812265) is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate.
What is the SMILES notation for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The canonical SMILES for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate is Cc1cc(C(=O)OC(C)C(=O)NC(=O)NC2CCCCC2)cc(S(N)(=O)=O)c1C.
What is the InChIKey of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The InChIKey is UJGSUEBDTZAHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-11-9-14(10-16(12(11)2)29(20,26)27)18(24)28-13(3)17(23)22-19(25)21-15-7-5-4-6-8-15/h9-10,13,15H,4-8H2,1-3H3,(H2,20,26,27)(H2,21,22,23,25).
What are the key properties of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate has a molecular weight of 425.51 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate is sourced from PubChem (CID 46812265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).