3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

C20H21N3O4S — CID 108819646

IUPAC3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESCC(C)(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C20H21N3O4S/c1-20(2,3)17-9-4-5-10-18(17)22-13-14(12-21)19(24)23-15-7-6-8-16(11-15)28(25,26)27/h4-11,13,22H,1-3H3,(H,23,24)(H,25,26,27)/b14-13-
InChIKeyURINXSHMAHKPPU-YPKPFQOOSA-N
MW399.47 g/mol
LogP3.69
Rot. Bonds5

About 3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819646) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819646
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESCC(C)(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C20H21N3O4S/c1-20(2,3)17-9-4-5-10-18(17)22-13-14(12-21)19(24)23-15-7-6-8-16(11-15)28(25,26)27/h4-11,13,22H,1-3H3,(H,23,24)(H,25,26,27)/b14-13-
InChIKeyURINXSHMAHKPPU-YPKPFQOOSA-N
XLogP3.69
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.69
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-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856833
3-[[(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819428
3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819478
3-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819524
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853476
4-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823375
3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819688
3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]benzenesulfonic acid
CID 108824634
3-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819651
3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108817923
3-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819453

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (CID 108819646) is 3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is CC(C)(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is URINXSHMAHKPPU-YPKPFQOOSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-20(2,3)17-9-4-5-10-18(17)22-13-14(12-21)19(24)23-15-7-6-8-16(11-15)28(25,26)27/h4-11,13,22H,1-3H3,(H,23,24)(H,25,26,27)/b14-13-.
What are the key properties of 3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 399.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).