2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine

C12H19NO4S2 — CID 64675689

IUPAC2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine
SMILESCCC(N)C(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S2/c1-4-12(13)9(2)19(16,17)11-7-5-10(6-8-11)18(3,14)15/h5-9,12H,4,13H2,1-3H3
InChIKeyPNELINLKMVSPQK-UHFFFAOYSA-N
MW305.42 g/mol
LogP0.99
Rot. Bonds5

About 2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine

2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine (PubChem CID 64675689) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine
PubChem CID64675689
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine
SMILESCCC(N)C(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S2/c1-4-12(13)9(2)19(16,17)11-7-5-10(6-8-11)18(3,14)15/h5-9,12H,4,13H2,1-3H3
InChIKeyPNELINLKMVSPQK-UHFFFAOYSA-N
XLogP0.99
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromophenyl)sulfonylpentan-3-amine
CID 64674046
(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217927
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(1R)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171198410
2-methylsulfonylpentan-3-amine
CID 62784392
(2R)-1-(4-methylsulfonylphenyl)propan-2-amine
CID 12006738
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996
methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
CID 63237942
1-(4-methylsulfonylphenyl)ethanethiol
CID 43124121
2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 116933127
(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148897
1-ethyl-4-methylsulfonylbenzene
CID 143759723

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine?
The IUPAC name of 2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine (CID 64675689) is 2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine?
The canonical SMILES for 2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine is CCC(N)C(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine?
The InChIKey is PNELINLKMVSPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-4-12(13)9(2)19(16,17)11-7-5-10(6-8-11)18(3,14)15/h5-9,12H,4,13H2,1-3H3.
What are the key properties of 2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine?
2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine has a molecular weight of 305.42 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)sulfonylpentan-3-amine is sourced from PubChem (CID 64675689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).