N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide

C21H21FN4O4S — CID 59281543

IUPACN-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide
SMILESCc1nn(CCNS(C)(=O)=O)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H21FN4O4S/c1-13-20(15-5-8-18-17(11-15)24-19(27)12-30-18)21(14-3-6-16(22)7-4-14)26(25-13)10-9-23-31(2,28)29/h3-8,11,23H,9-10,12H2,1-2H3,(H,24,27)
InChIKeySCVQQVJDGZGNKY-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.54
Rot. Bonds6

About N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide

N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide (PubChem CID 59281543) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide
PubChem CID59281543
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC NameN-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide
SMILESCc1nn(CCNS(C)(=O)=O)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H21FN4O4S/c1-13-20(15-5-8-18-17(11-15)24-19(27)12-30-18)21(14-3-6-16(22)7-4-14)26(25-13)10-9-23-31(2,28)29/h3-8,11,23H,9-10,12H2,1-2H3,(H,24,27)
InChIKeySCVQQVJDGZGNKY-UHFFFAOYSA-N
XLogP2.54
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide (CID 59281543) is N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide is Cc1nn(CCNS(C)(=O)=O)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide?
The InChIKey is SCVQQVJDGZGNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-13-20(15-5-8-18-17(11-15)24-19(27)12-30-18)21(14-3-6-16(22)7-4-14)26(25-13)10-9-23-31(2,28)29/h3-8,11,23H,9-10,12H2,1-2H3,(H,24,27).
What are the key properties of N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide?
N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide has a molecular weight of 444.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 59281543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).