(E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide

C22H22ClN5O4S — CID 164615089

IUPAC(E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(/C=C/C(=O)NO)cc2)ncc1Cl
InChIInChI=1S/C22H22ClN5O4S/c1-14(2)33(31,32)19-6-4-3-5-18(19)26-21-17(23)13-24-22(27-21)25-16-10-7-15(8-11-16)9-12-20(29)28-30/h3-14,30H,1-2H3,(H,28,29)(H2,24,25,26,27)/b12-9+
InChIKeyKFBPAJHSLZYIEL-FMIVXFBMSA-N
MW487.97 g/mol
LogP4.32
Rot. Bonds8

About (E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 164615089) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is (E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
PubChem CID164615089
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC Name(E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(/C=C/C(=O)NO)cc2)ncc1Cl
InChIInChI=1S/C22H22ClN5O4S/c1-14(2)33(31,32)19-6-4-3-5-18(19)26-21-17(23)13-24-22(27-21)25-16-10-7-15(8-11-16)9-12-20(29)28-30/h3-14,30H,1-2H3,(H,28,29)(H2,24,25,26,27)/b12-9+
InChIKeyKFBPAJHSLZYIEL-FMIVXFBMSA-N
XLogP4.32
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
N-[4-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699264
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 118722215
2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide
CID 118713267
5-chloro-2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134135463
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 170647953
N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide
CID 164622765
5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134138765
3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid
CID 163276236
5-chloro-2-N-(2,5-dimethylpyrazol-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235543
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide (CID 164615089) is (E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(/C=C/C(=O)NO)cc2)ncc1Cl.
What is the InChIKey of (E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is KFBPAJHSLZYIEL-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-14(2)33(31,32)19-6-4-3-5-18(19)26-21-17(23)13-24-22(27-21)25-16-10-7-15(8-11-16)9-12-20(29)28-30/h3-14,30H,1-2H3,(H,28,29)(H2,24,25,26,27)/b12-9+.
What are the key properties of (E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 487.97 g/mol, XLogP of 4.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 164615089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).