3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide

C20H22ClN5O2S — CID 122324374

IUPAC3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
SMILESCCNc1cc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3C)cc2)nc(C)n1
InChIInChI=1S/C20H22ClN5O2S/c1-4-22-19-12-20(24-14(3)23-19)25-15-8-10-16(11-9-15)26-29(27,28)18-7-5-6-17(21)13(18)2/h5-12,26H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyZKSYUQHKGHNISG-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.72
Rot. Bonds7

About 3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide

3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide (PubChem CID 122324374) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
PubChem CID122324374
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
SMILESCCNc1cc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3C)cc2)nc(C)n1
InChIInChI=1S/C20H22ClN5O2S/c1-4-22-19-12-20(24-14(3)23-19)25-15-8-10-16(11-9-15)26-29(27,28)18-7-5-6-17(21)13(18)2/h5-12,26H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyZKSYUQHKGHNISG-UHFFFAOYSA-N
XLogP4.72
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122324173
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide
CID 122324445
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
CID 122324368
2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474755
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122324162
4-N-(3,4-dichlorophenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 80767819
2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297620
3-chloro-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 6918870
3-chloro-2-methyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 60532748
3-chloro-N-(4-cyanophenyl)-2-methylbenzenesulfonamide
CID 47309323
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 122324380
3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 122287418

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide (CID 122324374) is 3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide is CCNc1cc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3C)cc2)nc(C)n1.
What is the InChIKey of 3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide?
The InChIKey is ZKSYUQHKGHNISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-4-22-19-12-20(24-14(3)23-19)25-15-8-10-16(11-9-15)26-29(27,28)18-7-5-6-17(21)13(18)2/h5-12,26H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide has a molecular weight of 431.95 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 122324374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).