2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide

C25H17N5O3S2 — CID 11706004

IUPAC2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide
SMILESCN(c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C25H17N5O3S2/c1-29(35(32,33)23-10-3-2-6-18(23)15-26)19-8-4-7-17(14-19)21-11-12-27-25-20(16-28-30(21)25)24(31)22-9-5-13-34-22/h2-14,16H,1H3
InChIKeyKEYQTWXWDZWWAE-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.39
Rot. Bonds6

About 2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide

2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide (PubChem CID 11706004) has the molecular formula C25H17N5O3S2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide
PubChem CID11706004
Molecular FormulaC25H17N5O3S2
Molecular Weight499.58 g/mol
Exact Mass499.08
IUPAC Name2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide
SMILESCN(c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C25H17N5O3S2/c1-29(35(32,33)23-10-3-2-6-18(23)15-26)19-8-4-7-17(14-19)21-11-12-27-25-20(16-28-30(21)25)24(31)22-9-5-13-34-22/h2-14,16H,1H3
InChIKeyKEYQTWXWDZWWAE-UHFFFAOYSA-N
XLogP4.39
TPSA108.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide (CID 11706004) is 2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide is CN(c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of 2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide?
The InChIKey is KEYQTWXWDZWWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O3S2/c1-29(35(32,33)23-10-3-2-6-18(23)15-26)19-8-4-7-17(14-19)21-11-12-27-25-20(16-28-30(21)25)24(31)22-9-5-13-34-22/h2-14,16H,1H3.
What are the key properties of 2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide?
2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide has a molecular weight of 499.58 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 11706004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).