(E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid

C14H11Cl2N3O4S — CID 170873693

IUPAC(E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid
SMILESCc1cc(Cl)nc(N/C=C(\C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H11Cl2N3O4S/c1-8-6-12(16)19-14(18-8)17-7-11(13(20)21)24(22,23)10-4-2-9(15)3-5-10/h2-7H,1H3,(H,20,21)(H,17,18,19)/b11-7+
InChIKeyIFZGUTCRMKFYGF-YRNVUSSQSA-N
MW388.23 g/mol
LogP2.90
Rot. Bonds5

About (E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid

(E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid (PubChem CID 170873693) has the molecular formula C14H11Cl2N3O4S and a molecular weight of 388.23 g/mol. Its IUPAC name is (E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid
PubChem CID170873693
Molecular FormulaC14H11Cl2N3O4S
Molecular Weight388.23 g/mol
Exact Mass386.98
IUPAC Name(E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid
SMILESCc1cc(Cl)nc(N/C=C(\C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H11Cl2N3O4S/c1-8-6-12(16)19-14(18-8)17-7-11(13(20)21)24(22,23)10-4-2-9(15)3-5-10/h2-7H,1H3,(H,20,21)(H,17,18,19)/b11-7+
InChIKeyIFZGUTCRMKFYGF-YRNVUSSQSA-N
XLogP2.90
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one
CID 2819339
2-bromo-4-chloro-N-(4-chloro-6-methylpyrimidin-2-yl)benzamide
CID 114052927
methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate
CID 75527600
1-(4-chlorophenyl)sulfonylethanone
CID 117037069
methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
CID 75466392
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(4-methylphenyl)urea
CID 122507242
2-chloro-3-(4-chlorophenyl)sulfonyl-4,6-dimethylpyridine
CID 1488385
(E)-2-[(E)-(4-chloro-6-methylpyrimidin-2-yl)iminomethyl]-3-(4-chlorophenyl)-3-hydroxyprop-2-enoic acid
CID 170873691
methyl 2-[1-cyano-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethenyl]sulfonylbenzoate
CID 3766793
3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid
CID 146198405
N-(4-chloro-6-methylpyrimidin-2-yl)-2-fluoro-6-hydroxybenzamide
CID 114053411
3-[[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid
CID 82192909

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid?
The IUPAC name of (E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid (CID 170873693) is (E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid?
The canonical SMILES for (E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid is Cc1cc(Cl)nc(N/C=C(\C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of (E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid?
The InChIKey is IFZGUTCRMKFYGF-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H11Cl2N3O4S/c1-8-6-12(16)19-14(18-8)17-7-11(13(20)21)24(22,23)10-4-2-9(15)3-5-10/h2-7H,1H3,(H,20,21)(H,17,18,19)/b11-7+.
What are the key properties of (E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid?
(E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid has a molecular weight of 388.23 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid is sourced from PubChem (CID 170873693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).