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

C23H27N5O2S — CID 27510286

IUPAC3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)n1
InChIInChI=1S/C23H27N5O2S/c1-16-6-11-21(14-17(16)2)31(29,30)27-20-9-7-19(8-10-20)25-23-24-18(3)15-22(26-23)28-12-4-5-13-28/h6-11,14-15,27H,4-5,12-13H2,1-3H3,(H,24,25,26)
InChIKeyBKXGLIFUJMBIMD-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.55
Rot. Bonds6

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

3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide (PubChem CID 27510286) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
PubChem CID27510286
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)n1
InChIInChI=1S/C23H27N5O2S/c1-16-6-11-21(14-17(16)2)31(29,30)27-20-9-7-19(8-10-20)25-23-24-18(3)15-22(26-23)28-12-4-5-13-28/h6-11,14-15,27H,4-5,12-13H2,1-3H3,(H,24,25,26)
InChIKeyBKXGLIFUJMBIMD-UHFFFAOYSA-N
XLogP4.55
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 44826889
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
5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27475839
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121032489
2,6-difluoro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 122287691
5-chloro-2-methoxy-4-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 46362643
2,4-difluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 121032487
2,4,5-trimethyl-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27475758
1-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]imidazole-4-sulfonamide
CID 122287711
N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 122288193
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-dimethylbenzenesulfonamide
CID 27510283

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide (CID 27510286) is 3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)n1.
What is the InChIKey of 3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is BKXGLIFUJMBIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-16-6-11-21(14-17(16)2)31(29,30)27-20-9-7-19(8-10-20)25-23-24-18(3)15-22(26-23)28-12-4-5-13-28/h6-11,14-15,27H,4-5,12-13H2,1-3H3,(H,24,25,26).
What are the key properties of 3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide?
3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 437.57 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 27510286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).