[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate

C19H25Cl2N3O6S — CID 46791952

IUPAC[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
SMILESCC1CCCCC1NC(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H25Cl2N3O6S/c1-12-5-2-3-8-15(12)23-19(27)24-16(25)11-30-17(26)9-10-22-31(28,29)18-13(20)6-4-7-14(18)21/h4,6-7,12,15,22H,2-3,5,8-11H2,1H3,(H2,23,24,25,27)
InChIKeyXGKZYQCZZVORQG-UHFFFAOYSA-N
MW494.40 g/mol
LogP2.61
Rot. Bonds8

About [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate

[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate (PubChem CID 46791952) has the molecular formula C19H25Cl2N3O6S and a molecular weight of 494.40 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
PubChem CID46791952
Molecular FormulaC19H25Cl2N3O6S
Molecular Weight494.40 g/mol
Exact Mass493.08
IUPAC Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
SMILESCC1CCCCC1NC(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H25Cl2N3O6S/c1-12-5-2-3-8-15(12)23-19(27)24-16(25)11-30-17(26)9-10-22-31(28,29)18-13(20)6-4-7-14(18)21/h4,6-7,12,15,22H,2-3,5,8-11H2,1H3,(H2,23,24,25,27)
InChIKeyXGKZYQCZZVORQG-UHFFFAOYSA-N
XLogP2.61
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 3426588
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978309
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
CID 41152349
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
CID 4648433
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602500
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
CID 55426217
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579280
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579279
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-phenoxyacetate
CID 11920173
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2605978
[2-(cyclopentylamino)-2-oxoethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 7978247
2-(3-chlorophenoxy)-N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7818980

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate (CID 46791952) is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate is CC1CCCCC1NC(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The InChIKey is XGKZYQCZZVORQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O6S/c1-12-5-2-3-8-15(12)23-19(27)24-16(25)11-30-17(26)9-10-22-31(28,29)18-13(20)6-4-7-14(18)21/h4,6-7,12,15,22H,2-3,5,8-11H2,1H3,(H2,23,24,25,27).
What are the key properties of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate has a molecular weight of 494.40 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 46791952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).