4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

C22H21F3N6O2S — CID 54675501

IUPAC4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C22H21F3N6O2S/c1-26-34(32,33)15-7-8-19(31(2)3)18(10-15)30-21-16-11-17(29-20(16)27-12-28-21)13-5-4-6-14(9-13)22(23,24)25/h4-12,26H,1-3H3,(H2,27,28,29,30)
InChIKeyCTGTWMKGYMJBNV-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.36
Rot. Bonds6

About 4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 54675501) has the molecular formula C22H21F3N6O2S and a molecular weight of 490.51 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID54675501
Molecular FormulaC22H21F3N6O2S
Molecular Weight490.51 g/mol
Exact Mass490.14
IUPAC Name4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C22H21F3N6O2S/c1-26-34(32,33)15-7-8-19(31(2)3)18(10-15)30-21-16-11-17(29-20(16)27-12-28-21)13-5-4-6-14(9-13)22(23,24)25/h4-12,26H,1-3H3,(H2,27,28,29,30)
InChIKeyCTGTWMKGYMJBNV-UHFFFAOYSA-N
XLogP4.36
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 52932687
3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;dihydrochloride
CID 146050486
N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 70649129
N-methyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
CID 52838841
1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
CID 49186446
4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine
CID 161453363
3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 177005062
4-[ethyl(2-hydroxyethyl)amino]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
CID 54675564
5-(methylsulfamoyl)-2-[3-(trifluoromethyl)phenoxy]benzamide
CID 155343062
ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 143080945
N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 70649090
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (CID 54675501) is 4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of 4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is CTGTWMKGYMJBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2S/c1-26-34(32,33)15-7-8-19(31(2)3)18(10-15)30-21-16-11-17(29-20(16)27-12-28-21)13-5-4-6-14(9-13)22(23,24)25/h4-12,26H,1-3H3,(H2,27,28,29,30).
What are the key properties of 4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 490.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 54675501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).