3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid

C20H21N3O4S — CID 108819423

IUPAC3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCc1cccc(C(C)C)c1N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C20H21N3O4S/c1-13(2)18-9-4-6-14(3)19(18)22-12-15(11-21)20(24)23-16-7-5-8-17(10-16)28(25,26)27/h4-10,12-13,22H,1-3H3,(H,23,24)(H,25,26,27)/b15-12-
InChIKeyXTPWXMGOMCVBMD-QINSGFPZSA-N
MW399.47 g/mol
LogP3.82
Rot. Bonds6

About 3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid

3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819423) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819423
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCc1cccc(C(C)C)c1N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C20H21N3O4S/c1-13(2)18-9-4-6-14(3)19(18)22-12-15(11-21)20(24)23-16-7-5-8-17(10-16)28(25,26)27/h4-10,12-13,22H,1-3H3,(H,23,24)(H,25,26,27)/b15-12-
InChIKeyXTPWXMGOMCVBMD-QINSGFPZSA-N
XLogP3.82
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]benzenesulfonic acid
CID 108824634
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108822483
3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819524
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enamide
CID 108849906
3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819688
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
3-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108849898
3-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819512
2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845430
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819651
3-[[(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819428
3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819646

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid (CID 108819423) is 3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid is Cc1cccc(C(C)C)c1N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is XTPWXMGOMCVBMD-QINSGFPZSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13(2)18-9-4-6-14(3)19(18)22-12-15(11-21)20(24)23-16-7-5-8-17(10-16)28(25,26)27/h4-10,12-13,22H,1-3H3,(H,23,24)(H,25,26,27)/b15-12-.
What are the key properties of 3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 399.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).