4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide

C22H17N5O2S2 — CID 11539619

IUPAC4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNc1ccc(C#Cc2ccc(-c3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)s2)cc1
InChIInChI=1S/C22H17N5O2S2/c23-16-4-1-15(2-5-16)3-8-18-9-12-21(30-18)20-13-14-25-22(27-20)26-17-6-10-19(11-7-17)31(24,28)29/h1-2,4-7,9-14H,23H2,(H2,24,28,29)(H,25,26,27)
InChIKeyQGWYQIDWYUWMQX-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.58
Rot. Bonds4

About 4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 11539619) has the molecular formula C22H17N5O2S2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID11539619
Molecular FormulaC22H17N5O2S2
Molecular Weight447.55 g/mol
Exact Mass447.08
IUPAC Name4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNc1ccc(C#Cc2ccc(-c3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)s2)cc1
InChIInChI=1S/C22H17N5O2S2/c23-16-4-1-15(2-5-16)3-8-18-9-12-21(30-18)20-13-14-25-22(27-20)26-17-6-10-19(11-7-17)31(24,28)29/h1-2,4-7,9-14H,23H2,(H2,24,28,29)(H,25,26,27)
InChIKeyQGWYQIDWYUWMQX-UHFFFAOYSA-N
XLogP3.58
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-cyanophenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11688891
4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11667571
4-[[4-(2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 22273547
4-[[4-(4-propylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11660670
4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 134146398
4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 11715896
4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 58891146
4-[[4-[[4-[(dimethylsulfamoylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 121282010
4-[[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891142
4-[[4-(1-propylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58482950
4-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 159864897
sodium;4-aminobenzenesulfonamide;hydride
CID 173094657

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 11539619) is 4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide is Nc1ccc(C#Cc2ccc(-c3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)s2)cc1.
What is the InChIKey of 4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is QGWYQIDWYUWMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S2/c23-16-4-1-15(2-5-16)3-8-18-9-12-21(30-18)20-13-14-25-22(27-20)26-17-6-10-19(11-7-17)31(24,28)29/h1-2,4-7,9-14H,23H2,(H2,24,28,29)(H,25,26,27).
What are the key properties of 4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 447.55 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-[2-(4-aminophenyl)ethynyl]thiophen-2-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 11539619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).