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

C13H25NO4S — CID 65242972

IUPAC2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid
SMILESCCCCS(=O)(=O)N(C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H25NO4S/c1-3-4-10-19(17,18)14(2)13(11-12(15)16)8-6-5-7-9-13/h3-11H2,1-2H3,(H,15,16)
InChIKeyOVZQQDWPVXVUKG-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.23
Rot. Bonds7

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

2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid (PubChem CID 65242972) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid
PubChem CID65242972
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid
SMILESCCCCS(=O)(=O)N(C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H25NO4S/c1-3-4-10-19(17,18)14(2)13(11-12(15)16)8-6-5-7-9-13/h3-11H2,1-2H3,(H,15,16)
InChIKeyOVZQQDWPVXVUKG-UHFFFAOYSA-N
XLogP2.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-N-methylbutane-1-sulfonamide
CID 62008822
2-[1-[methyl(2-propan-2-yloxyethylsulfonyl)amino]cyclohexyl]acetic acid
CID 79592627
2-[1-(dimethylamino)cycloheptyl]acetic acid
CID 64526393
2-[1-[methyl(propanoyl)amino]cyclohexyl]acetic acid
CID 65242914
2-[1-[acetyl(methyl)amino]cyclohexyl]acetic acid
CID 65238588
2-[1-[formyl(methyl)amino]cyclohexyl]acetic acid
CID 65242680
N-[1-(aminomethyl)cycloheptyl]-N-propylbutane-1-sulfonamide
CID 62007631
2-[1-[[2-(ethylcarbamoylamino)-2-oxoethyl]-methylamino]cyclohexyl]acetic acid
CID 65242994
2-[1-(butylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443307
2-[1-[2-ethoxyethyl(methyl)amino]cyclohexyl]acetic acid
CID 65243143
N-[[1-(dimethylamino)cyclohexyl]methyl]butane-1-sulfonamide
CID 131944790
2-[1-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]cyclohexyl]acetic acid
CID 81368303

Frequently Asked Questions

What is the IUPAC name of 2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid (CID 65242972) is 2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid is CCCCS(=O)(=O)N(C)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid?
The InChIKey is OVZQQDWPVXVUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-3-4-10-19(17,18)14(2)13(11-12(15)16)8-6-5-7-9-13/h3-11H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid?
2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid has a molecular weight of 291.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[butylsulfonyl(methyl)amino]cyclohexyl]acetic acid is sourced from PubChem (CID 65242972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).