N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide

C20H20N4O4S2 — CID 1110754

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)C=Cc3ccccc3)cc2)n1
InChIInChI=1S/C20H20N4O4S2/c1-15-14-16(2)22-20(21-15)24-30(27,28)19-10-8-18(9-11-19)23-29(25,26)13-12-17-6-4-3-5-7-17/h3-14,23H,1-2H3,(H,21,22,24)
InChIKeyLAIWNADNVOFEBZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.31
Rot. Bonds7

About N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide (PubChem CID 1110754) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide
PubChem CID1110754
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)C=Cc3ccccc3)cc2)n1
InChIInChI=1S/C20H20N4O4S2/c1-15-14-16(2)22-20(21-15)24-30(27,28)19-10-8-18(9-11-19)23-29(25,26)13-12-17-6-4-3-5-7-17/h3-14,23H,1-2H3,(H,21,22,24)
InChIKeyLAIWNADNVOFEBZ-UHFFFAOYSA-N
XLogP3.31
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1106549
(E)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-2-phenylethenesulfonamide
CID 122287937
4-(2-phenylethenylsulfonylamino)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 91943617
(E)-N-[4-(methanesulfonamido)phenyl]-2-phenylethenesulfonamide
CID 31073494
N,N-dimethyl-4-(2-phenylethenylsulfonylamino)benzenesulfonamide
CID 2997932
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702
(E)-N-(4-methoxyphenyl)-2-phenylethenesulfonamide
CID 767425
N-(1-methoxypropan-2-yl)-4-[[(E)-2-phenylethenyl]sulfonylamino]benzenesulfonamide
CID 42999256
(E)-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-2-phenylethenesulfonamide
CID 122288185
(E)-N-(3-iodo-4-methylphenyl)-2-phenylethenesulfonamide
CID 26950528
4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 1106551
4-(butylsulfonylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 19683751

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide (CID 1110754) is N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)C=Cc3ccccc3)cc2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide?
The InChIKey is LAIWNADNVOFEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-15-14-16(2)22-20(21-15)24-30(27,28)19-10-8-18(9-11-19)23-29(25,26)13-12-17-6-4-3-5-7-17/h3-14,23H,1-2H3,(H,21,22,24).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide has a molecular weight of 444.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-4-(2-phenylethenylsulfonylamino)benzenesulfonamide is sourced from PubChem (CID 1110754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).