N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide

C25H19ClN4O4S — CID 5329811

IUPACN-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide
SMILESCOc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C25H19ClN4O4S/c1-33-19-11-7-16(8-12-19)23-21(22-24(27)28-14-29-25(22)34-23)15-5-9-18(10-6-15)30-35(31,32)20-4-2-3-17(26)13-20/h2-14,30H,1H3,(H2,27,28,29)
InChIKeyJFCWIJFRSKCJGB-UHFFFAOYSA-N
MW506.97 g/mol
LogP5.60
Rot. Bonds6

About N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide

N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide (PubChem CID 5329811) has the molecular formula C25H19ClN4O4S and a molecular weight of 506.97 g/mol. Its IUPAC name is N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide
PubChem CID5329811
Molecular FormulaC25H19ClN4O4S
Molecular Weight506.97 g/mol
Exact Mass506.08
IUPAC NameN-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide
SMILESCOc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C25H19ClN4O4S/c1-33-19-11-7-16(8-12-19)23-21(22-24(27)28-14-29-25(22)34-23)15-5-9-18(10-6-15)30-35(31,32)20-4-2-3-17(26)13-20/h2-14,30H,1H3,(H2,27,28,29)
InChIKeyJFCWIJFRSKCJGB-UHFFFAOYSA-N
XLogP5.60
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.97
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide (CID 5329811) is N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide is COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide?
The InChIKey is JFCWIJFRSKCJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O4S/c1-33-19-11-7-16(8-12-19)23-21(22-24(27)28-14-29-25(22)34-23)15-5-9-18(10-6-15)30-35(31,32)20-4-2-3-17(26)13-20/h2-14,30H,1H3,(H2,27,28,29).
What are the key properties of N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide?
N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide has a molecular weight of 506.97 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-chlorobenzenesulfonamide is sourced from PubChem (CID 5329811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).