[4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate

C21H24N2O5S — CID 10477008

IUPAC[4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate
SMILESC=C(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15(14-22(2)3)20(24)16-6-10-18(11-7-16)28-29(26,27)19-12-8-17(9-13-19)21(25)23(4)5/h6-13H,1,14H2,2-5H3
InChIKeyNUJGTWOOKVMGHI-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.46
Rot. Bonds8

About [4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate

[4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate (PubChem CID 10477008) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate
PubChem CID10477008
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate
SMILESC=C(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15(14-22(2)3)20(24)16-6-10-18(11-7-16)28-29(26,27)19-12-8-17(9-13-19)21(25)23(4)5/h6-13H,1,14H2,2-5H3
InChIKeyNUJGTWOOKVMGHI-UHFFFAOYSA-N
XLogP2.46
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate?
The IUPAC name of [4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate (CID 10477008) is [4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate.
What is the SMILES notation for [4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate?
The canonical SMILES for [4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate is C=C(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)cc1.
What is the InChIKey of [4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate?
The InChIKey is NUJGTWOOKVMGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15(14-22(2)3)20(24)16-6-10-18(11-7-16)28-29(26,27)19-12-8-17(9-13-19)21(25)23(4)5/h6-13H,1,14H2,2-5H3.
What are the key properties of [4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate?
[4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate has a molecular weight of 416.50 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(dimethylamino)methyl]prop-2-enoyl]phenyl] 4-(dimethylcarbamoyl)benzenesulfonate is sourced from PubChem (CID 10477008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).