4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C15H27NO5S — CID 120673659

IUPAC4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(C(=O)C1CCC(C(=O)O)CC1)C(C)CS(=O)(=O)CC
InChIInChI=1S/C15H27NO5S/c1-4-16(11(3)10-22(20,21)5-2)14(17)12-6-8-13(9-7-12)15(18)19/h11-13H,4-10H2,1-3H3,(H,18,19)
InChIKeyASCXJRXPRMHMOT-UHFFFAOYSA-N
MW333.45 g/mol
LogP1.55
Rot. Bonds7

About 4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673659) has the molecular formula C15H27NO5S and a molecular weight of 333.45 g/mol. Its IUPAC name is 4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673659
Molecular FormulaC15H27NO5S
Molecular Weight333.45 g/mol
Exact Mass333.16
IUPAC Name4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(C(=O)C1CCC(C(=O)O)CC1)C(C)CS(=O)(=O)CC
InChIInChI=1S/C15H27NO5S/c1-4-16(11(3)10-22(20,21)5-2)14(17)12-6-8-13(9-7-12)15(18)19/h11-13H,4-10H2,1-3H3,(H,18,19)
InChIKeyASCXJRXPRMHMOT-UHFFFAOYSA-N
XLogP1.55
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-(1-ethylsulfonylpropan-2-yl)piperidine-4-carboxamide
CID 119325090
2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976163
3-[butan-2-yl(ethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549713
3-[ethyl-(1-methylsulfonylpiperidine-4-carbonyl)amino]butanoic acid
CID 62820513
3-amino-N-butan-2-yl-N-ethyl-4-methylcyclohexane-1-carboxamide
CID 62782504
4-(aminomethyl)-N-butan-2-yl-N-ethylcyclohexane-1-carboxamide
CID 62808177
3-[(1-acetylpiperidine-4-carbonyl)-ethylamino]butanoic acid
CID 62821049
4-[1-(diethylamino)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784879
4-[cyclopropylmethyl(ethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63955071
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
N-ethyl-N-(1-ethylsulfonylpropan-2-yl)-2-(methylamino)acetamide;hydrochloride
CID 119786201
4-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 78951224

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120673659) is 4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is CCN(C(=O)C1CCC(C(=O)O)CC1)C(C)CS(=O)(=O)CC.
What is the InChIKey of 4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ASCXJRXPRMHMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5S/c1-4-16(11(3)10-22(20,21)5-2)14(17)12-6-8-13(9-7-12)15(18)19/h11-13H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 333.45 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).