[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C20H30N2O5S — CID 25162703

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C
InChIInChI=1S/C20H30N2O5S/c1-13-9-10-17(11-15(13)3)28(25,26)21-12-19(23)27-16(4)20(24)22-18-8-6-5-7-14(18)2/h9-11,14,16,18,21H,5-8,12H2,1-4H3,(H,22,24)
InChIKeyIFPABEZEEPNRMU-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.21
Rot. Bonds7

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 25162703) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID25162703
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C
InChIInChI=1S/C20H30N2O5S/c1-13-9-10-17(11-15(13)3)28(25,26)21-12-19(23)27-16(4)20(24)22-18-8-6-5-7-14(18)2/h9-11,14,16,18,21H,5-8,12H2,1-4H3,(H,22,24)
InChIKeyIFPABEZEEPNRMU-UHFFFAOYSA-N
XLogP2.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 25162703) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NC2CCCCC2C)cc1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is IFPABEZEEPNRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-13-9-10-17(11-15(13)3)28(25,26)21-12-19(23)27-16(4)20(24)22-18-8-6-5-7-14(18)2/h9-11,14,16,18,21H,5-8,12H2,1-4H3,(H,22,24).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 410.54 g/mol, XLogP of 2.21, 7 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] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 25162703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).