3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide

C22H25N5O2S — CID 44826889

IUPAC3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c1
InChIInChI=1S/C22H25N5O2S/c1-16-6-5-7-20(14-16)30(28,29)26-19-10-8-18(9-11-19)24-22-23-17(2)15-21(25-22)27-12-3-4-13-27/h5-11,14-15,26H,3-4,12-13H2,1-2H3,(H,23,24,25)
InChIKeyHUDHOBCZOAYXMO-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.24
Rot. Bonds6

About 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide

3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide (PubChem CID 44826889) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
PubChem CID44826889
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c1
InChIInChI=1S/C22H25N5O2S/c1-16-6-5-7-20(14-16)30(28,29)26-19-10-8-18(9-11-19)24-22-23-17(2)15-21(25-22)27-12-3-4-13-27/h5-11,14-15,26H,3-4,12-13H2,1-2H3,(H,23,24,25)
InChIKeyHUDHOBCZOAYXMO-UHFFFAOYSA-N
XLogP4.24
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121032489
3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27510286
2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 122287691
4-chloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27478593
2-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-6-sulfonamide
CID 27478661
3-acetyl-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 122288188
1-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]imidazole-4-sulfonamide
CID 122287711
2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 121032487
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-methylbenzenesulfonamide
CID 18566793
3-methyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 5017994
N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 122288193
(E)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-2-phenylethenesulfonamide
CID 122287937

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide (CID 44826889) is 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is HUDHOBCZOAYXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-16-6-5-7-20(14-16)30(28,29)26-19-10-8-18(9-11-19)24-22-23-17(2)15-21(25-22)27-12-3-4-13-27/h5-11,14-15,26H,3-4,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 423.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 44826889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).