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

C16H21NO6S — CID 2086847

IUPAC(E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NC2CCCC2)c1OC
InChIInChI=1S/C16H21NO6S/c1-22-13-9-11(7-8-15(18)19)10-14(16(13)23-2)24(20,21)17-12-5-3-4-6-12/h7-10,12,17H,3-6H2,1-2H3,(H,18,19)/b8-7+
InChIKeyYQXVEBSZUCUVNM-BQYQJAHWSA-N
MW355.41 g/mol
LogP2.02
Rot. Bonds7

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

(E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 2086847) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is (E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID2086847
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name(E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NC2CCCC2)c1OC
InChIInChI=1S/C16H21NO6S/c1-22-13-9-11(7-8-15(18)19)10-14(16(13)23-2)24(20,21)17-12-5-3-4-6-12/h7-10,12,17H,3-6H2,1-2H3,(H,18,19)/b8-7+
InChIKeyYQXVEBSZUCUVNM-BQYQJAHWSA-N
XLogP2.02
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.02
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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Related Compounds

3-(4-Methoxy-3-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}phenyl)acrylic acid
CID 5708114
(E)-3-[3,4-dimethoxy-5-(oxolan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 5730441
3-(3-{[(2-Hydroxyethyl)(methyl)amino]sulfonyl}-4,5-dimethoxyphenyl)acrylic acid
CID 737572
3-(3-{[(3-Carboxypropyl)amino]sulfonyl}-4,5-dimethoxyphenyl)acrylic acid
CID 1611610
3-[3-(1-Azepanylsulfonyl)-4,5-dimethoxyphenyl]acrylic acid
CID 1742164
(2E)-3-{3-[(3-hydroxypropyl)sulfamoyl]-4,5-dimethoxyphenyl}prop-2-enoic acid
CID 1926154
(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2554286
(E)-3-[3,4-dimethoxy-5-(piperonylsulfamoyl)phenyl]acrylic acid
CID 1158032
(E)-3-(3-(N-(3,4-dimethoxyphenethyl)sulfamoyl)-4-methylphenyl)acrylic acid
CID 1347560
(E)-3-(3-(N-(2-hydroxyethyl)sulfamoyl)-4,5-dimethoxyphenyl)acrylic acid
CID 1922012
(E)-3-[3-(cyclopropylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2086944
(2E)-3-[3-(ethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 16767908

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 2086847) is (E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NC2CCCC2)c1OC.
What is the InChIKey of (E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is YQXVEBSZUCUVNM-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-22-13-9-11(7-8-15(18)19)10-14(16(13)23-2)24(20,21)17-12-5-3-4-6-12/h7-10,12,17H,3-6H2,1-2H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 355.41 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 2086847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).