2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide

C21H20FN5O3S — CID 90313781

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@@H]3CCCNC3=O)cc2F)cn1
InChIInChI=1S/C21H20FN5O3S/c22-17-10-13(7-8-15(17)14-11-25-21(23)26-12-14)16-4-1-2-6-19(16)31(29,30)27-18-5-3-9-24-20(18)28/h1-2,4,6-8,10-12,18,27H,3,5,9H2,(H,24,28)(H2,23,25,26)/t18-/m1/s1
InChIKeyZWSVSWSCKQRIAB-GOSISDBHSA-N
MW441.49 g/mol
LogP2.09
Rot. Bonds5

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide (PubChem CID 90313781) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide
PubChem CID90313781
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@@H]3CCCNC3=O)cc2F)cn1
InChIInChI=1S/C21H20FN5O3S/c22-17-10-13(7-8-15(17)14-11-25-21(23)26-12-14)16-4-1-2-6-19(16)31(29,30)27-18-5-3-9-24-20(18)28/h1-2,4,6-8,10-12,18,27H,3,5,9H2,(H,24,28)(H2,23,25,26)/t18-/m1/s1
InChIKeyZWSVSWSCKQRIAB-GOSISDBHSA-N
XLogP2.09
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Gdc-0334
CID 122490062
N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
CID 130431457
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832911
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008139
(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008525
(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019741
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
CID 118019761
(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019777
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122489372
4-[[7-(2-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 147290237
4-[[7-(3-fluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
CID 162477910
4-[[7-(2,6-difluorophenyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
CID 162477929

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide (CID 90313781) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@@H]3CCCNC3=O)cc2F)cn1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide?
The InChIKey is ZWSVSWSCKQRIAB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c22-17-10-13(7-8-15(17)14-11-25-21(23)26-12-14)16-4-1-2-6-19(16)31(29,30)27-18-5-3-9-24-20(18)28/h1-2,4,6-8,10-12,18,27H,3,5,9H2,(H,24,28)(H2,23,25,26)/t18-/m1/s1.
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide has a molecular weight of 441.49 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 90313781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).