N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide

C20H22ClFN4O5S — CID 149404802

IUPACN-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3cc(OCCOC)nn3c2)c1Cl
InChIInChI=1S/C20H22ClFN4O5S/c1-3-8-32(28,29)25-15-5-4-14(22)19(20(15)21)16(27)9-13-11-23-17-10-18(24-26(17)12-13)31-7-6-30-2/h4-5,10-12,25H,3,6-9H2,1-2H3
InChIKeyYQBRMLGHCKOASU-UHFFFAOYSA-N
MW484.94 g/mol
LogP3.12
Rot. Bonds11

About N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide

N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide (PubChem CID 149404802) has the molecular formula C20H22ClFN4O5S and a molecular weight of 484.94 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide
PubChem CID149404802
Molecular FormulaC20H22ClFN4O5S
Molecular Weight484.94 g/mol
Exact Mass484.10
IUPAC NameN-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3cc(OCCOC)nn3c2)c1Cl
InChIInChI=1S/C20H22ClFN4O5S/c1-3-8-32(28,29)25-15-5-4-14(22)19(20(15)21)16(27)9-13-11-23-17-10-18(24-26(17)12-13)31-7-6-30-2/h4-5,10-12,25H,3,6-9H2,1-2H3
InChIKeyYQBRMLGHCKOASU-UHFFFAOYSA-N
XLogP3.12
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide (CID 149404802) is N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3cc(OCCOC)nn3c2)c1Cl.
What is the InChIKey of N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide?
The InChIKey is YQBRMLGHCKOASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O5S/c1-3-8-32(28,29)25-15-5-4-14(22)19(20(15)21)16(27)9-13-11-23-17-10-18(24-26(17)12-13)31-7-6-30-2/h4-5,10-12,25H,3,6-9H2,1-2H3.
What are the key properties of N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide?
N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide has a molecular weight of 484.94 g/mol, XLogP of 3.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 149404802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).