(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide

C21H20N4O3S — CID 1106549

IUPAC(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)n1
InChIInChI=1S/C21H20N4O3S/c1-15-14-16(2)23-21(22-15)25-29(27,28)19-11-9-18(10-12-19)24-20(26)13-8-17-6-4-3-5-7-17/h3-14H,1-2H3,(H,24,26)(H,22,23,25)/b13-8+
InChIKeyDQADLPSRODRHAL-MDWZMJQESA-N
MW408.48 g/mol
LogP3.55
Rot. Bonds6

About (E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide

(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 1106549) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
PubChem CID1106549
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)n1
InChIInChI=1S/C21H20N4O3S/c1-15-14-16(2)23-21(22-15)25-29(27,28)19-11-9-18(10-12-19)24-20(26)13-8-17-6-4-3-5-7-17/h3-14H,1-2H3,(H,24,26)(H,22,23,25)/b13-8+
InChIKeyDQADLPSRODRHAL-MDWZMJQESA-N
XLogP3.55
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 1106551
3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 4110930
(E)-3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 6012467
N-[4-[(3-methylphenyl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1329810
(Z)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 2179282
N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide
CID 1110754
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702
N-[4-(acetylsulfamoyl)phenyl]-3-phenylprop-2-enamide
CID 884609
3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 1312196
(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227386
(E)-N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 40597066
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 5027269

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide (CID 1106549) is (E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)n1.
What is the InChIKey of (E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is DQADLPSRODRHAL-MDWZMJQESA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-15-14-16(2)23-21(22-15)25-29(27,28)19-11-9-18(10-12-19)24-20(26)13-8-17-6-4-3-5-7-17/h3-14H,1-2H3,(H,24,26)(H,22,23,25)/b13-8+.
What are the key properties of (E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide?
(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 408.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1106549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).