2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide

C19H19Cl2N5O2S — CID 121032391

IUPAC2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCCNc1cc(C)nc(Nc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)n1
InChIInChI=1S/C19H19Cl2N5O2S/c1-3-22-18-10-12(2)23-19(25-18)24-14-5-7-15(8-6-14)26-29(27,28)17-11-13(20)4-9-16(17)21/h4-11,26H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyKIPHMWKBQUXUCG-UHFFFAOYSA-N
MW452.37 g/mol
LogP5.07
Rot. Bonds7

About 2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide

2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 121032391) has the molecular formula C19H19Cl2N5O2S and a molecular weight of 452.37 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID121032391
Molecular FormulaC19H19Cl2N5O2S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC Name2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCCNc1cc(C)nc(Nc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)n1
InChIInChI=1S/C19H19Cl2N5O2S/c1-3-22-18-10-12(2)23-19(25-18)24-14-5-7-15(8-6-14)26-29(27,28)17-11-13(20)4-9-16(17)21/h4-11,26H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyKIPHMWKBQUXUCG-UHFFFAOYSA-N
XLogP5.07
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.37
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-methylbenzenesulfonamide
CID 18566793
5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 18566802
5-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methoxybenzenesulfonamide
CID 108783338
2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297620
2,5-dichloro-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 2218577
4-chloro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478598
2-chloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 44522261
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 53048200
3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287142
2,5-dichloro-N-(2-methylquinolin-6-yl)benzenesulfonamide
CID 11280072
3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 122324374

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide (CID 121032391) is 2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide is CCNc1cc(C)nc(Nc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)n1.
What is the InChIKey of 2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is KIPHMWKBQUXUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O2S/c1-3-22-18-10-12(2)23-19(25-18)24-14-5-7-15(8-6-14)26-29(27,28)17-11-13(20)4-9-16(17)21/h4-11,26H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 452.37 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 121032391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).