N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide

C21H20N4O3S2 — CID 11697899

IUPACN-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide
SMILESCCN(c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)S(=O)(=O)CC
InChIInChI=1S/C21H20N4O3S2/c1-3-24(30(27,28)4-2)16-8-5-7-15(13-16)18-10-11-22-21-17(14-23-25(18)21)20(26)19-9-6-12-29-19/h5-14H,3-4H2,1-2H3
InChIKeyJKMLUBHPNXJBEP-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.86
Rot. Bonds7

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

N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide (PubChem CID 11697899) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide
PubChem CID11697899
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC NameN-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide
SMILESCCN(c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)S(=O)(=O)CC
InChIInChI=1S/C21H20N4O3S2/c1-3-24(30(27,28)4-2)16-8-5-7-15(13-16)18-10-11-22-21-17(14-23-25(18)21)20(26)19-9-6-12-29-19/h5-14H,3-4H2,1-2H3
InChIKeyJKMLUBHPNXJBEP-UHFFFAOYSA-N
XLogP3.86
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide (CID 11697899) is N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide is CCN(c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)S(=O)(=O)CC.
What is the InChIKey of N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide?
The InChIKey is JKMLUBHPNXJBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-3-24(30(27,28)4-2)16-8-5-7-15(13-16)18-10-11-22-21-17(14-23-25(18)21)20(26)19-9-6-12-29-19/h5-14H,3-4H2,1-2H3.
What are the key properties of N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide?
N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide has a molecular weight of 440.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 11697899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).