1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid

C13H24N2O5S — CID 107404034

IUPAC1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCC1(O)CCCN(S(=O)(=O)N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C13H24N2O5S/c1-13(18)5-2-7-14(10-6-13)21(19,20)15-8-3-11(4-9-15)12(16)17/h11,18H,2-10H2,1H3,(H,16,17)
InChIKeyPLNUFMOYYITQHJ-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.26
Rot. Bonds3

About 1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid

1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 107404034) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid
PubChem CID107404034
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCC1(O)CCCN(S(=O)(=O)N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C13H24N2O5S/c1-13(18)5-2-7-14(10-6-13)21(19,20)15-8-3-11(4-9-15)12(16)17/h11,18H,2-10H2,1H3,(H,16,17)
InChIKeyPLNUFMOYYITQHJ-UHFFFAOYSA-N
XLogP0.26
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-pyrrolidin-1-ylsulfonylazepan-4-ol
CID 107407041
1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 62936890
1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid
CID 5071683
4-hydroxy-4-methylazepane-1-sulfonamide
CID 107406904
1-cyclohexylsulfonyl-4-methylazepan-4-ol
CID 107406961
1-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid
CID 103355681
4-methyl-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxylic acid
CID 63123862
1-(3-carbamoylpiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid
CID 60857580
1-[4-(hydroxymethyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 60858430
1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]piperidine-4-carboxylic acid
CID 60858617
3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 115872498
(3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylic acid
CID 28784068

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid (CID 107404034) is 1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid is CC1(O)CCCN(S(=O)(=O)N2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is PLNUFMOYYITQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-13(18)5-2-7-14(10-6-13)21(19,20)15-8-3-11(4-9-15)12(16)17/h11,18H,2-10H2,1H3,(H,16,17).
What are the key properties of 1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid?
1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 320.41 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylazepan-1-yl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 107404034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).