2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid

C14H19NO6S — CID 154745228

IUPAC2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N(C)S(=O)(=O)c1cccc2c1OCO2
InChIInChI=1S/C14H19NO6S/c1-4-9(2)12(14(16)17)15(3)22(18,19)11-7-5-6-10-13(11)21-8-20-10/h5-7,9,12H,4,8H2,1-3H3,(H,16,17)
InChIKeyHEGRWXKIBQBUIS-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.54
Rot. Bonds6

About 2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid

2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid (PubChem CID 154745228) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid
PubChem CID154745228
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N(C)S(=O)(=O)c1cccc2c1OCO2
InChIInChI=1S/C14H19NO6S/c1-4-9(2)12(14(16)17)15(3)22(18,19)11-7-5-6-10-13(11)21-8-20-10/h5-7,9,12H,4,8H2,1-3H3,(H,16,17)
InChIKeyHEGRWXKIBQBUIS-UHFFFAOYSA-N
XLogP1.54
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid
CID 122068088
(2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid
CID 120782366
2-(1,3-benzodioxol-4-yloxy)butanoic acid
CID 151190632
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923
(2R)-2-(1,3-benzodioxol-4-yl)-3-hydroxypropanoic acid
CID 57281930
1,3-benzodioxole-4-sulfonyl chloride
CID 22500110
N-methyl-N-propan-2-yl-1,3-benzodioxol-4-amine
CID 163258308
1,3-benzodioxol-4-yl 2-iodobutanoate
CID 137452845
4-acetylsulfanyl-2-(1,3-benzodioxol-4-yl)butanoic acid
CID 158168482
4-(2-butan-2-yloxyethoxy)-1,3-benzodioxole
CID 22974648
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
1,3-benzodioxole-4-sulfonamide;2-propylmorpholine
CID 66694423

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid (CID 154745228) is 2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid is CCC(C)C(C(=O)O)N(C)S(=O)(=O)c1cccc2c1OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid?
The InChIKey is HEGRWXKIBQBUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-4-9(2)12(14(16)17)15(3)22(18,19)11-7-5-6-10-13(11)21-8-20-10/h5-7,9,12H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid?
2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid has a molecular weight of 329.37 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 154745228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).