4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid

C12H23NO4S — CID 61454083

IUPAC4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C12H23NO4S/c1-13(9-5-8-12(14)15)18(16,17)10-11-6-3-2-4-7-11/h11H,2-10H2,1H3,(H,14,15)
InChIKeyIVNXTTWGSBSNAW-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.69
Rot. Bonds7

About 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid

4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid (PubChem CID 61454083) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid
PubChem CID61454083
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C12H23NO4S/c1-13(9-5-8-12(14)15)18(16,17)10-11-6-3-2-4-7-11/h11H,2-10H2,1H3,(H,14,15)
InChIKeyIVNXTTWGSBSNAW-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid?
The IUPAC name of 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid (CID 61454083) is 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid?
The canonical SMILES for 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)CC1CCCCC1.
What is the InChIKey of 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid?
The InChIKey is IVNXTTWGSBSNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-13(9-5-8-12(14)15)18(16,17)10-11-6-3-2-4-7-11/h11H,2-10H2,1H3,(H,14,15).
What are the key properties of 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid?
4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid has a molecular weight of 277.39 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexylmethylsulfonyl(methyl)amino]butanoic acid is sourced from PubChem (CID 61454083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).