N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide

C24H20N4O3S — CID 10160711

IUPACN-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NS(=O)(=O)Cc4ccccc4)c3)oc2c1
InChIInChI=1S/C24H20N4O3S/c1-16-10-11-21-22(12-16)31-24(26-21)20-14-25-27-23(20)18-8-5-9-19(13-18)28-32(29,30)15-17-6-3-2-4-7-17/h2-14,28H,15H2,1H3,(H,25,27)
InChIKeyLAGBOYYXIYYOHZ-UHFFFAOYSA-N
MW444.52 g/mol
LogP5.14
Rot. Bonds6

About N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide

N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 10160711) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide
PubChem CID10160711
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC NameN-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NS(=O)(=O)Cc4ccccc4)c3)oc2c1
InChIInChI=1S/C24H20N4O3S/c1-16-10-11-21-22(12-16)31-24(26-21)20-14-25-27-23(20)18-8-5-9-19(13-18)28-32(29,30)15-17-6-3-2-4-7-17/h2-14,28H,15H2,1H3,(H,25,27)
InChIKeyLAGBOYYXIYYOHZ-UHFFFAOYSA-N
XLogP5.14
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide (CID 10160711) is N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide is Cc1ccc2nc(-c3cn[nH]c3-c3cccc(NS(=O)(=O)Cc4ccccc4)c3)oc2c1.
What is the InChIKey of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is LAGBOYYXIYYOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-16-10-11-21-22(12-16)31-24(26-21)20-14-25-27-23(20)18-8-5-9-19(13-18)28-32(29,30)15-17-6-3-2-4-7-17/h2-14,28H,15H2,1H3,(H,25,27).
What are the key properties of N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide?
N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 444.52 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 10160711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).