(E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

C14H17NO6S — CID 2086944

IUPAC(E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NC2CC2)c1OC
InChIInChI=1S/C14H17NO6S/c1-20-11-7-9(3-6-13(16)17)8-12(14(11)21-2)22(18,19)15-10-4-5-10/h3,6-8,10,15H,4-5H2,1-2H3,(H,16,17)/b6-3+
InChIKeyBAAKYVANRAFNOQ-ZZXKWVIFSA-N
MW327.36 g/mol
LogP1.24
Rot. Bonds7

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

(E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 2086944) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is (E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID2086944
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name(E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NC2CC2)c1OC
InChIInChI=1S/C14H17NO6S/c1-20-11-7-9(3-6-13(16)17)8-12(14(11)21-2)22(18,19)15-10-4-5-10/h3,6-8,10,15H,4-5H2,1-2H3,(H,16,17)/b6-3+
InChIKeyBAAKYVANRAFNOQ-ZZXKWVIFSA-N
XLogP1.24
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
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-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 2086944) is (E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NC2CC2)c1OC.
What is the InChIKey of (E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is BAAKYVANRAFNOQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-20-11-7-9(3-6-13(16)17)8-12(14(11)21-2)22(18,19)15-10-4-5-10/h3,6-8,10,15H,4-5H2,1-2H3,(H,16,17)/b6-3+.
What are the key properties of (E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 327.36 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 2086944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).