N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide

C20H13ClF3N5O3S — CID 11569537

IUPACN-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide
SMILESNc1ncnc2c1c(=O)ccn2-c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H13ClF3N5O3S/c21-14-6-1-11(20(22,23)24)9-16(14)33(31,32)28-12-2-4-13(5-3-12)29-8-7-15(30)17-18(25)26-10-27-19(17)29/h1-10,28H,(H2,25,26,27)
InChIKeyZCFCBZDIEYZWLN-UHFFFAOYSA-N
MW495.87 g/mol
LogP3.84
Rot. Bonds4

About N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide

N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 11569537) has the molecular formula C20H13ClF3N5O3S and a molecular weight of 495.87 g/mol. Its IUPAC name is N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide
PubChem CID11569537
Molecular FormulaC20H13ClF3N5O3S
Molecular Weight495.87 g/mol
Exact Mass495.04
IUPAC NameN-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide
SMILESNc1ncnc2c1c(=O)ccn2-c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H13ClF3N5O3S/c21-14-6-1-11(20(22,23)24)9-16(14)33(31,32)28-12-2-4-13(5-3-12)29-8-7-15(30)17-18(25)26-10-27-19(17)29/h1-10,28H,(H2,25,26,27)
InChIKeyZCFCBZDIEYZWLN-UHFFFAOYSA-N
XLogP3.84
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.87
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11339648
N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-cyanobenzenesulfonamide
CID 11676077
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11487494
2-chloro-N-(3,5-difluorophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 35955999
2-chloro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 41247209
4-amino-8-(4-nitrosophenyl)pyrido[2,3-d]pyrimidin-5-one
CID 143128155
5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]benzene-1,3-dicarboxamide
CID 2101092
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2-fluorophenyl)urea
CID 11406634
N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 45483746
2-chloro-5-(trifluoromethyl)-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 26969725
2-chloro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 25419527
2-chloro-N-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 51557780

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide (CID 11569537) is N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide is Nc1ncnc2c1c(=O)ccn2-c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZCFCBZDIEYZWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O3S/c21-14-6-1-11(20(22,23)24)9-16(14)33(31,32)28-12-2-4-13(5-3-12)29-8-7-15(30)17-18(25)26-10-27-19(17)29/h1-10,28H,(H2,25,26,27).
What are the key properties of N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide?
N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 495.87 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11569537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).