3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid

C17H21N3O4S — CID 108819591

IUPAC3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCC1CCCCC1N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H21N3O4S/c1-12-5-2-3-8-16(12)19-11-13(10-18)17(21)20-14-6-4-7-15(9-14)25(22,23)24/h4,6-7,9,11-12,16,19H,2-3,5,8H2,1H3,(H,20,21)(H,22,23,24)/b13-11-
InChIKeyMLHQTUFMJLNBRL-QBFSEMIESA-N
MW363.44 g/mol
LogP2.45
Rot. Bonds5

About 3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid

3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819591) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819591
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCC1CCCCC1N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H21N3O4S/c1-12-5-2-3-8-16(12)19-11-13(10-18)17(21)20-14-6-4-7-15(9-14)25(22,23)24/h4,6-7,9,11-12,16,19H,2-3,5,8H2,1H3,(H,20,21)(H,22,23,24)/b13-11-
InChIKeyMLHQTUFMJLNBRL-QBFSEMIESA-N
XLogP2.45
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.45
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

(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853421
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819729
3-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819453
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822574
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819651
(Z)-2-cyano-3-(cyclopentylamino)-N-(3-methylphenyl)prop-2-enamide
CID 108858510
3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819423
3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819477
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
3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819688

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid (CID 108819591) is 3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid is CC1CCCCC1N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is MLHQTUFMJLNBRL-QBFSEMIESA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-12-5-2-3-8-16(12)19-11-13(10-18)17(21)20-14-6-4-7-15(9-14)25(22,23)24/h4,6-7,9,11-12,16,19H,2-3,5,8H2,1H3,(H,20,21)(H,22,23,24)/b13-11-.
What are the key properties of 3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 363.44 g/mol, XLogP of 2.45, 5 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-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).