3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide

C20H19ClF3N5O2S — CID 52933394

IUPAC3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC[C@@H]2C(F)(F)F)c(Nc2ncnc3ccc(Cl)cc23)c1
InChIInChI=1S/C20H19ClF3N5O2S/c1-25-32(30,31)13-5-7-17(29-8-2-3-18(29)20(22,23)24)16(10-13)28-19-14-9-12(21)4-6-15(14)26-11-27-19/h4-7,9-11,18,25H,2-3,8H2,1H3,(H,26,27,28)/t18-/m1/s1
InChIKeyBWUYSVPJNQGHBZ-GOSISDBHSA-N
MW485.92 g/mol
LogP4.47
Rot. Bonds5

About 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide

3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide (PubChem CID 52933394) has the molecular formula C20H19ClF3N5O2S and a molecular weight of 485.92 g/mol. Its IUPAC name is 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide
PubChem CID52933394
Molecular FormulaC20H19ClF3N5O2S
Molecular Weight485.92 g/mol
Exact Mass485.09
IUPAC Name3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC[C@@H]2C(F)(F)F)c(Nc2ncnc3ccc(Cl)cc23)c1
InChIInChI=1S/C20H19ClF3N5O2S/c1-25-32(30,31)13-5-7-17(29-8-2-3-18(29)20(22,23)24)16(10-13)28-19-14-9-12(21)4-6-15(14)26-11-27-19/h4-7,9-11,18,25H,2-3,8H2,1H3,(H,26,27,28)/t18-/m1/s1
InChIKeyBWUYSVPJNQGHBZ-GOSISDBHSA-N
XLogP4.47
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
CID 67996249
3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide
CID 54675335
N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
CID 67996595
3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
CID 70648725
3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide
CID 54675378
3-[(6-aminoquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 52932687
4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 70648691
6-chloro-N-cyclobutylquinazolin-4-amine
CID 13231187
N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 70649090
6-chloro-N-cyclohexylquinazolin-4-amine
CID 13231193
6-chloro-N-cyclopropylquinazolin-4-amine
CID 13231191
3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide
CID 54675295

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide (CID 52933394) is 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC[C@@H]2C(F)(F)F)c(Nc2ncnc3ccc(Cl)cc23)c1.
What is the InChIKey of 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is BWUYSVPJNQGHBZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2S/c1-25-32(30,31)13-5-7-17(29-8-2-3-18(29)20(22,23)24)16(10-13)28-19-14-9-12(21)4-6-15(14)26-11-27-19/h4-7,9-11,18,25H,2-3,8H2,1H3,(H,26,27,28)/t18-/m1/s1.
What are the key properties of 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide?
3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 485.92 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloroquinazolin-4-yl)amino]-N-methyl-4-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 52933394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).