N-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide

C27H21N5O3S — CID 24865658

IUPACN-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3ccn4ncc(-c5cc6ccccc6o5)c4n3)cc2)cc1
InChIInChI=1S/C27H21N5O3S/c1-18-6-12-22(13-7-18)36(33,34)31-21-10-8-20(9-11-21)29-26-14-15-32-27(30-26)23(17-28-32)25-16-19-4-2-3-5-24(19)35-25/h2-17,31H,1H3,(H,29,30)
InChIKeyRAYAPDBHLRZKJP-UHFFFAOYSA-N
MW495.56 g/mol
LogP6.00
Rot. Bonds6

About N-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide

N-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide (PubChem CID 24865658) has the molecular formula C27H21N5O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
PubChem CID24865658
Molecular FormulaC27H21N5O3S
Molecular Weight495.56 g/mol
Exact Mass495.14
IUPAC NameN-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3ccn4ncc(-c5cc6ccccc6o5)c4n3)cc2)cc1
InChIInChI=1S/C27H21N5O3S/c1-18-6-12-22(13-7-18)36(33,34)31-21-10-8-20(9-11-21)29-26-14-15-32-27(30-26)23(17-28-32)25-16-19-4-2-3-5-24(19)35-25/h2-17,31H,1H3,(H,29,30)
InChIKeyRAYAPDBHLRZKJP-UHFFFAOYSA-N
XLogP6.00
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide (CID 24865658) is N-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Nc3ccn4ncc(-c5cc6ccccc6o5)c4n3)cc2)cc1.
What is the InChIKey of N-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is RAYAPDBHLRZKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S/c1-18-6-12-22(13-7-18)36(33,34)31-21-10-8-20(9-11-21)29-26-14-15-32-27(30-26)23(17-28-32)25-16-19-4-2-3-5-24(19)35-25/h2-17,31H,1H3,(H,29,30).
What are the key properties of N-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?
N-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 495.56 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(1-benzofuran-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 24865658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).