2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid

C15H22N2O4S — CID 175492531

IUPAC2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid
SMILESC=CC(=O)N(CCCN(C)C)Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C15H22N2O4S/c1-4-15(18)17(11-7-10-16(2)3)12-13-8-5-6-9-14(13)22(19,20)21/h4-6,8-9H,1,7,10-12H2,2-3H3,(H,19,20,21)
InChIKeyYKEHVVVOHFBQAR-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.40
Rot. Bonds8

About 2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid

2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid (PubChem CID 175492531) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid
PubChem CID175492531
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid
SMILESC=CC(=O)N(CCCN(C)C)Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C15H22N2O4S/c1-4-15(18)17(11-7-10-16(2)3)12-13-8-5-6-9-14(13)22(19,20)21/h4-6,8-9H,1,7,10-12H2,2-3H3,(H,19,20,21)
InChIKeyYKEHVVVOHFBQAR-UHFFFAOYSA-N
XLogP1.40
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 54875824
N-benzyl-N-pentylprop-2-enamide
CID 176825792
decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid
CID 175179213
prop-2-enamide;2-prop-2-enylbenzenesulfonic acid
CID 175173653
2-[[amino(carboxy)amino]methyl]benzenesulfonic acid
CID 155320121
N-[3-(dimethylamino)propyl]-N-methylprop-2-enamide;hydrazine
CID 162091587
N-[3-(dimethylamino)propyl]-2-fluoro-N-methylbenzenesulfonamide
CID 63695562
N-methyl-N-(4-phenylbutyl)prop-2-enamide
CID 60949708
2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol
CID 115349430
N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 54875839
2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102998550
N-methyl-N-[3-[methyl(prop-2-enoyl)amino]propyl]prop-2-enamide
CID 59017028

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid (CID 175492531) is 2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid is C=CC(=O)N(CCCN(C)C)Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid?
The InChIKey is YKEHVVVOHFBQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-4-15(18)17(11-7-10-16(2)3)12-13-8-5-6-9-14(13)22(19,20)21/h4-6,8-9H,1,7,10-12H2,2-3H3,(H,19,20,21).
What are the key properties of 2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid?
2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid has a molecular weight of 326.42 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid is sourced from PubChem (CID 175492531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).