[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate

C23H33N3O7S — CID 46791055

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C23H33N3O7S/c1-16-8-6-7-13-26(16)34(30,31)20-14-17(11-12-19(20)32-2)22(28)33-15-21(27)25-23(29)24-18-9-4-3-5-10-18/h11-12,14,16,18H,3-10,13,15H2,1-2H3,(H2,24,25,27,29)
InChIKeySFYBNAUXDYEPTN-UHFFFAOYSA-N
MW495.60 g/mol
LogP2.57
Rot. Bonds7

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 46791055) has the molecular formula C23H33N3O7S and a molecular weight of 495.60 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID46791055
Molecular FormulaC23H33N3O7S
Molecular Weight495.60 g/mol
Exact Mass495.20
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C23H33N3O7S/c1-16-8-6-7-13-26(16)34(30,31)20-14-17(11-12-19(20)32-2)22(28)33-15-21(27)25-23(29)24-18-9-4-3-5-10-18/h11-12,14,16,18H,3-10,13,15H2,1-2H3,(H2,24,25,27,29)
InChIKeySFYBNAUXDYEPTN-UHFFFAOYSA-N
XLogP2.57
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate with MolForge

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028400
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 29253390
[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7869574
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528590
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3601244
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558614
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51480092
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46793806
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2475790
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501182
(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 8778455
N-cyclohexyl-N-ethyl-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24632509

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 46791055) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate is COc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is SFYBNAUXDYEPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O7S/c1-16-8-6-7-13-26(16)34(30,31)20-14-17(11-12-19(20)32-2)22(28)33-15-21(27)25-23(29)24-18-9-4-3-5-10-18/h11-12,14,16,18H,3-10,13,15H2,1-2H3,(H2,24,25,27,29).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 495.60 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 46791055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).