3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid

C17H21N3O7S2 — CID 108819613

IUPAC3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCOCCN(/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O7S2/c1-27-7-6-20(15-5-8-28(22,23)12-15)11-13(10-18)17(21)19-14-3-2-4-16(9-14)29(24,25)26/h2-4,9,11,15H,5-8,12H2,1H3,(H,19,21)(H,24,25,26)/b13-11-
InChIKeyLEBMTJPOBUVLMY-QBFSEMIESA-N
MW443.50 g/mol
LogP0.41
Rot. Bonds8

About 3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid

3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819613) has the molecular formula C17H21N3O7S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819613
Molecular FormulaC17H21N3O7S2
Molecular Weight443.50 g/mol
Exact Mass443.08
IUPAC Name3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCOCCN(/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O7S2/c1-27-7-6-20(15-5-8-28(22,23)12-15)11-13(10-18)17(21)19-14-3-2-4-16(9-14)29(24,25)26/h2-4,9,11,15H,5-8,12H2,1H3,(H,19,21)(H,24,25,26)/b13-11-
InChIKeyLEBMTJPOBUVLMY-QBFSEMIESA-N
XLogP0.41
TPSA153.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819240
(Z)-N-(3-acetylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108856800
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822596
(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108854562
3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819608
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108825948
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-fluorophenyl)prop-2-enamide
CID 108851954
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838588
(Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108818118
(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855307
(Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819986
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid (CID 108819613) is 3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid is COCCN(/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is LEBMTJPOBUVLMY-QBFSEMIESA-N. The full InChI is InChI=1S/C17H21N3O7S2/c1-27-7-6-20(15-5-8-28(22,23)12-15)11-13(10-18)17(21)19-14-3-2-4-16(9-14)29(24,25)26/h2-4,9,11,15H,5-8,12H2,1H3,(H,19,21)(H,24,25,26)/b13-11-.
What are the key properties of 3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 443.50 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).