5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid

C21H18N4O3S2 — CID 168609367

IUPAC5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(NC(C#N)=C(C#N)C#N)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C21H18N4O3S2/c1-21(2,3)15-4-6-16(7-5-15)29-17-8-9-18(20(10-17)30(26,27)28)25-19(13-24)14(11-22)12-23/h4-10,25H,1-3H3,(H,26,27,28)
InChIKeySPKCUXBQPNQQPA-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.62
Rot. Bonds5

About 5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid

5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid (PubChem CID 168609367) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid
PubChem CID168609367
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(NC(C#N)=C(C#N)C#N)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C21H18N4O3S2/c1-21(2,3)15-4-6-16(7-5-15)29-17-8-9-18(20(10-17)30(26,27)28)25-19(13-24)14(11-22)12-23/h4-10,25H,1-3H3,(H,26,27,28)
InChIKeySPKCUXBQPNQQPA-UHFFFAOYSA-N
XLogP4.62
TPSA137.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid
CID 169345504
3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 168609430
5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606623
2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610201
2-(4-acetyl-2-tert-butylanilino)ethene-1,1,2-tricarbonitrile
CID 168607212
3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid
CID 168610574
2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168601022
N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide
CID 115171897
2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608491
4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
CID 124926997
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile
CID 168608371

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid?
The IUPAC name of 5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid (CID 168609367) is 5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid is CC(C)(C)c1ccc(Sc2ccc(NC(C#N)=C(C#N)C#N)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid?
The InChIKey is SPKCUXBQPNQQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-21(2,3)15-4-6-16(7-5-15)29-17-8-9-18(20(10-17)30(26,27)28)25-19(13-24)14(11-22)12-23/h4-10,25H,1-3H3,(H,26,27,28).
What are the key properties of 5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid?
5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid has a molecular weight of 438.53 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid is sourced from PubChem (CID 168609367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).