2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid

C14H27NO5S — CID 79592627

IUPAC2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid
SMILESCC(C)OCCS(=O)(=O)N(C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C14H27NO5S/c1-12(2)20-9-10-21(18,19)15(3)14(11-13(16)17)7-5-4-6-8-14/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyXCGQHEOWUSNQRU-UHFFFAOYSA-N
MW321.44 g/mol
LogP1.85
Rot. Bonds8

About 2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid

2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid (PubChem CID 79592627) has the molecular formula C14H27NO5S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid
PubChem CID79592627
Molecular FormulaC14H27NO5S
Molecular Weight321.44 g/mol
Exact Mass321.16
IUPAC Name2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid
SMILESCC(C)OCCS(=O)(=O)N(C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C14H27NO5S/c1-12(2)20-9-10-21(18,19)15(3)14(11-13(16)17)7-5-4-6-8-14/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyXCGQHEOWUSNQRU-UHFFFAOYSA-N
XLogP1.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid
CID 65242972
2-[1-(dimethylamino)cycloheptyl]acetic acid
CID 64526393
2-[1-[4-methoxybutan-2-yl(methyl)amino]cyclohexyl]acetic acid
CID 65241027
2-[1-[(3-methoxy-2-methylpropyl)-methylamino]cyclohexyl]acetic acid
CID 116503333
2-[1-[[(2R)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid
CID 79005049
2-[1-[[(2S)-2-aminopropanoyl]-methylamino]cyclohexyl]acetic acid
CID 65240598
2-[1-[acetyl(methyl)amino]cyclohexyl]acetic acid
CID 65238588
2-[1-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-methylamino]cyclohexyl]acetic acid
CID 65243385
2-[1-[2-ethoxyethyl(methyl)amino]cyclohexyl]acetic acid
CID 65243143
2-[1-[1-cyclobutylpropan-2-yl(methyl)amino]cyclohexyl]acetic acid
CID 113490296
2-[2-propan-2-yloxyethylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79594370
2-[1-[formyl(methyl)amino]cyclohexyl]acetic acid
CID 65242680

Frequently Asked Questions

What is the IUPAC name of 2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid (CID 79592627) is 2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid is CC(C)OCCS(=O)(=O)N(C)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid?
The InChIKey is XCGQHEOWUSNQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5S/c1-12(2)20-9-10-21(18,19)15(3)14(11-13(16)17)7-5-4-6-8-14/h12H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid?
2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid has a molecular weight of 321.44 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid is sourced from PubChem (CID 79592627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).