3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

C22H27N3O4S — CID 108819477

IUPAC3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESCC(N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27N3O4S/c1-14(22-9-15-5-16(10-22)7-17(6-15)11-22)24-13-18(12-23)21(26)25-19-3-2-4-20(8-19)30(27,28)29/h2-4,8,13-17,24H,5-7,9-11H2,1H3,(H,25,26)(H,27,28,29)/b18-13-
InChIKeyYXZSVMMRXBLDLE-AQTBWJFISA-N
MW429.54 g/mol
LogP3.47
Rot. Bonds6

About 3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819477) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819477
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESCC(N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27N3O4S/c1-14(22-9-15-5-16(10-22)7-17(6-15)11-22)24-13-18(12-23)21(26)25-19-3-2-4-20(8-19)30(27,28)29/h2-4,8,13-17,24H,5-7,9-11H2,1H3,(H,25,26)(H,27,28,29)/b18-13-
InChIKeyYXZSVMMRXBLDLE-AQTBWJFISA-N
XLogP3.47
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.47
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)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858529
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817239
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815015
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843250
3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819729
3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819591
3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819423
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108842572
3-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819453
(Z)-3-[1-(1-adamantyl)ethylamino]-N-tert-butyl-2-cyanoprop-2-enamide
CID 108837706
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819651

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (CID 108819477) is 3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is CC(N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is YXZSVMMRXBLDLE-AQTBWJFISA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-14(22-9-15-5-16(10-22)7-17(6-15)11-22)24-13-18(12-23)21(26)25-19-3-2-4-20(8-19)30(27,28)29/h2-4,8,13-17,24H,5-7,9-11H2,1H3,(H,25,26)(H,27,28,29)/b18-13-.
What are the key properties of 3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 429.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).