2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid

C14H22N2O4S — CID 114598305

IUPAC2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C14H22N2O4S/c1-10(14(17)18)6-4-7-11(2)16-13-12(21(3,19)20)8-5-9-15-13/h5,8-11H,4,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyREAXTMFEWDRVEH-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.18
Rot. Bonds8

About 2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid

2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid (PubChem CID 114598305) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid
PubChem CID114598305
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C14H22N2O4S/c1-10(14(17)18)6-4-7-11(2)16-13-12(21(3,19)20)8-5-9-15-13/h5,8-11H,4,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyREAXTMFEWDRVEH-UHFFFAOYSA-N
XLogP2.18
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-methylheptan-2-yl)-3-methylsulfonylpyridin-2-amine
CID 114598753
4-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine
CID 114600179
3-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]butan-1-ol
CID 114598966
2-[(3-methylsulfonyl-2-pyridinyl)amino]-N-propylpropanamide
CID 114598760
1-N-(3-methylsulfonyl-2-pyridinyl)pentane-1,4-diamine
CID 106127854
N-(2-methylpentan-3-yl)-3-methylsulfonylpyridin-2-amine
CID 114598752
2-[(3-methylsulfonyl-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 114598664
3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid
CID 114598359
2-hydroxy-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanamide
CID 114153459
N-(1-methoxy-3-methylbutan-2-yl)-3-methylsulfonylpyridin-2-amine
CID 114598927
2-methyl-N'-(3-methylsulfonyl-2-pyridinyl)pentane-1,5-diamine
CID 106155564
2-methyl-5-[(2-methylpyridine-3-carbonyl)amino]pentanoic acid
CID 113440647

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid?
The IUPAC name of 2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid (CID 114598305) is 2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid.
What is the SMILES notation for 2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid?
The canonical SMILES for 2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid is CC(CCCC(C)C(=O)O)Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid?
The InChIKey is REAXTMFEWDRVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10(14(17)18)6-4-7-11(2)16-13-12(21(3,19)20)8-5-9-15-13/h5,8-11H,4,6-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid?
2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid has a molecular weight of 314.41 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3-methylsulfonyl-2-pyridinyl)amino]heptanoic acid is sourced from PubChem (CID 114598305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).