(E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one

C14H12ClN3O3S — CID 2819339

IUPAC(E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one
SMILESCC(=O)/C(=C\Nc1ncccn1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O3S/c1-10(19)13(9-18-14-16-7-2-8-17-14)22(20,21)12-5-3-11(15)4-6-12/h2-9H,1H3,(H,16,17,18)/b13-9+
InChIKeyBNBWBMJLLNDWFK-UKTHLTGXSA-N
MW337.79 g/mol
LogP2.45
Rot. Bonds5

About (E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one

(E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one (PubChem CID 2819339) has the molecular formula C14H12ClN3O3S and a molecular weight of 337.79 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one
PubChem CID2819339
Molecular FormulaC14H12ClN3O3S
Molecular Weight337.79 g/mol
Exact Mass337.03
IUPAC Name(E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one
SMILESCC(=O)/C(=C\Nc1ncccn1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O3S/c1-10(19)13(9-18-14-16-7-2-8-17-14)22(20,21)12-5-3-11(15)4-6-12/h2-9H,1H3,(H,16,17,18)/b13-9+
InChIKeyBNBWBMJLLNDWFK-UKTHLTGXSA-N
XLogP2.45
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorophenyl)sulfonylprop-2-enoic acid
CID 170873693
1-(4-chlorophenyl)sulfonylethanone
CID 117037069
4-chloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 935725
(Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one
CID 6032543
methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate
CID 75527600
2,2-bis[(4-chlorophenyl)sulfonyl]-N-(pyridin-2-ylmethyl)ethenamine
CID 88656932
1-(4-chlorophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]urea
CID 2200922
N-[2,2-bis[(4-chlorophenyl)sulfonyl]ethenyl]pyridin-3-amine
CID 15591431
methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
CID 75466392
(E)-3-(4-chlorophenyl)sulfonyl-4-(4-pyrrol-1-ylpiperidin-1-yl)but-3-en-2-one
CID 2822478
N-[1-(4-chlorophenyl)sulfonylazetidin-3-yl]pyrimidin-2-amine
CID 121187664
N-(4-chlorophenyl)sulfonylacetamide
CID 139084564

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one?
The IUPAC name of (E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one (CID 2819339) is (E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one is CC(=O)/C(=C\Nc1ncccn1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one?
The InChIKey is BNBWBMJLLNDWFK-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H12ClN3O3S/c1-10(19)13(9-18-14-16-7-2-8-17-14)22(20,21)12-5-3-11(15)4-6-12/h2-9H,1H3,(H,16,17,18)/b13-9+.
What are the key properties of (E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one?
(E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one has a molecular weight of 337.79 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one is sourced from PubChem (CID 2819339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).