(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

C19H29NO6S — CID 2554286

IUPAC(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N(CC(C)C)CC(C)C)c1OC
InChIInChI=1S/C19H29NO6S/c1-13(2)11-20(12-14(3)4)27(23,24)17-10-15(7-8-18(21)22)9-16(25-5)19(17)26-6/h7-10,13-14H,11-12H2,1-6H3,(H,21,22)/b8-7+
InChIKeyFANHUIMOXWPZGN-BQYQJAHWSA-N
MW399.51 g/mol
LogP3.10
Rot. Bonds10

About (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 2554286) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID2554286
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Name(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N(CC(C)C)CC(C)C)c1OC
InChIInChI=1S/C19H29NO6S/c1-13(2)11-20(12-14(3)4)27(23,24)17-10-15(7-8-18(21)22)9-16(25-5)19(17)26-6/h7-10,13-14H,11-12H2,1-6H3,(H,21,22)/b8-7+
InChIKeyFANHUIMOXWPZGN-BQYQJAHWSA-N
XLogP3.10
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 2554286) is (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N(CC(C)C)CC(C)C)c1OC.
What is the InChIKey of (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is FANHUIMOXWPZGN-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-13(2)11-20(12-14(3)4)27(23,24)17-10-15(7-8-18(21)22)9-16(25-5)19(17)26-6/h7-10,13-14H,11-12H2,1-6H3,(H,21,22)/b8-7+.
What are the key properties of (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 399.51 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 2554286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).