4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C17H13Cl3N4O2S — CID 2774842

IUPAC4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(Nc3nc(Cl)nc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C17H13Cl3N4O2S/c1-10-5-7-13(8-6-10)27(25,26)24-12-4-2-3-11(9-12)21-16-14(18)15(19)22-17(20)23-16/h2-9,24H,1H3,(H,21,22,23)
InChIKeyNMKFIVORIUGRKY-UHFFFAOYSA-N
MW443.74 g/mol
LogP5.29
Rot. Bonds5

About 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide

4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 2774842) has the molecular formula C17H13Cl3N4O2S and a molecular weight of 443.74 g/mol. Its IUPAC name is 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID2774842
Molecular FormulaC17H13Cl3N4O2S
Molecular Weight443.74 g/mol
Exact Mass441.98
IUPAC Name4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(Nc3nc(Cl)nc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C17H13Cl3N4O2S/c1-10-5-7-13(8-6-10)27(25,26)24-12-4-2-3-11(9-12)21-16-14(18)15(19)22-17(20)23-16/h2-9,24H,1H3,(H,21,22,23)
InChIKeyNMKFIVORIUGRKY-UHFFFAOYSA-N
XLogP5.29
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.74
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzamide
CID 2774836
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
4-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112985985
4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090
N-[3-(3,5-dichloroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3699494
4-methyl-N-(3-pyridin-4-ylphenyl)benzenesulfonamide
CID 169371905
N-[4-(3-fluoroanilino)phenyl]-4-methylbenzenesulfonamide
CID 112988985
4-methyl-N-(3-propan-2-ylsulfonylphenyl)benzenesulfonamide
CID 169372431
[4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate
CID 20705329
4-chloro-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1133668
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-[4-[4-(3-chloroanilino)-1H-pyrazol-5-yl]phenyl]-4-methylbenzenesulfonamide
CID 67645185

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 2774842) is 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(Nc3nc(Cl)nc(Cl)c3Cl)c2)cc1.
What is the InChIKey of 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is NMKFIVORIUGRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N4O2S/c1-10-5-7-13(8-6-10)27(25,26)24-12-4-2-3-11(9-12)21-16-14(18)15(19)22-17(20)23-16/h2-9,24H,1H3,(H,21,22,23).
What are the key properties of 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 443.74 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 2774842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).