3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid

C14H19NO7S2 — CID 154304909

IUPAC3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid
SMILESC=C(C)C(=O)N(CCCC)c1cccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C14H19NO7S2/c1-4-5-9-15(14(16)10(2)3)11-7-6-8-12(23(17,18)19)13(11)24(20,21)22/h6-8H,2,4-5,9H2,1,3H3,(H,17,18,19)(H,20,21,22)
InChIKeyJRAJTBJMOSXKEB-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.89
Rot. Bonds7

About 3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid

3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid (PubChem CID 154304909) has the molecular formula C14H19NO7S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid
PubChem CID154304909
Molecular FormulaC14H19NO7S2
Molecular Weight377.44 g/mol
Exact Mass377.06
IUPAC Name3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid
SMILESC=C(C)C(=O)N(CCCC)c1cccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C14H19NO7S2/c1-4-5-9-15(14(16)10(2)3)11-7-6-8-12(23(17,18)19)13(11)24(20,21)22/h6-8H,2,4-5,9H2,1,3H3,(H,17,18,19)(H,20,21,22)
InChIKeyJRAJTBJMOSXKEB-UHFFFAOYSA-N
XLogP1.89
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-naphthalen-1-yl-N-tetradecylprop-2-enamide
CID 175049026
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
N-(2-bromophenyl)-N-ethyl-2-methylprop-2-enamide
CID 168864432
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
2-butyl-3-hydroxybenzenesulfonic acid
CID 45254674
bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
CID 87267180
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid
CID 174438649
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116
sodium;naphthalene-1-sulfonic acid;nonane
CID 159063817

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid?
The IUPAC name of 3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid (CID 154304909) is 3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid.
What is the SMILES notation for 3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid?
The canonical SMILES for 3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid is C=C(C)C(=O)N(CCCC)c1cccc(S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid?
The InChIKey is JRAJTBJMOSXKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO7S2/c1-4-5-9-15(14(16)10(2)3)11-7-6-8-12(23(17,18)19)13(11)24(20,21)22/h6-8H,2,4-5,9H2,1,3H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid?
3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid has a molecular weight of 377.44 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(2-methylprop-2-enoyl)amino]benzene-1,2-disulfonic acid is sourced from PubChem (CID 154304909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).