[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate

C21H30N2O6S — CID 25102392

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCCC1C
InChIInChI=1S/C21H30N2O6S/c1-15-6-3-4-9-19(15)22-20(24)16(2)29-21(25)17-7-5-8-18(14-17)30(26,27)23-10-12-28-13-11-23/h5,7-8,14-16,19H,3-4,6,9-13H2,1-2H3,(H,22,24)
InChIKeyZKJANBXPNILKEK-UHFFFAOYSA-N
MW438.55 g/mol
LogP1.95
Rot. Bonds6

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 25102392) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID25102392
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCCC1C
InChIInChI=1S/C21H30N2O6S/c1-15-6-3-4-9-19(15)22-20(24)16(2)29-21(25)17-7-5-8-18(14-17)30(26,27)23-10-12-28-13-11-23/h5,7-8,14-16,19H,3-4,6,9-13H2,1-2H3,(H,22,24)
InChIKeyZKJANBXPNILKEK-UHFFFAOYSA-N
XLogP1.95
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate (CID 25102392) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ZKJANBXPNILKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-15-6-3-4-9-19(15)22-20(24)16(2)29-21(25)17-7-5-8-18(14-17)30(26,27)23-10-12-28-13-11-23/h5,7-8,14-16,19H,3-4,6,9-13H2,1-2H3,(H,22,24).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 438.55 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 25102392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).