N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide

C26H24FN5O7S2 — CID 169079098

IUPACN-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cc(CNS(=O)(=O)c4ccc(F)cc4)cn3)cc(OC)c12
InChIInChI=1S/C26H24FN5O7S2/c1-37-21-5-3-4-6-24(21)41(35,36)31-26-25-22(38-2)11-17(12-23(25)39-30-26)15-32-16-18(13-28-32)14-29-40(33,34)20-9-7-19(27)8-10-20/h3-13,16,29H,14-15H2,1-2H3,(H,30,31)
InChIKeyIBIBGLZYFPCGEQ-UHFFFAOYSA-N
MW601.64 g/mol
LogP3.51
Rot. Bonds11

About N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide

N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide (PubChem CID 169079098) has the molecular formula C26H24FN5O7S2 and a molecular weight of 601.64 g/mol. Its IUPAC name is N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
PubChem CID169079098
Molecular FormulaC26H24FN5O7S2
Molecular Weight601.64 g/mol
Exact Mass601.11
IUPAC NameN-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cc(CNS(=O)(=O)c4ccc(F)cc4)cn3)cc(OC)c12
InChIInChI=1S/C26H24FN5O7S2/c1-37-21-5-3-4-6-24(21)41(35,36)31-26-25-22(38-2)11-17(12-23(25)39-30-26)15-32-16-18(13-28-32)14-29-40(33,34)20-9-7-19(27)8-10-20/h3-13,16,29H,14-15H2,1-2H3,(H,30,31)
InChIKeyIBIBGLZYFPCGEQ-UHFFFAOYSA-N
XLogP3.51
TPSA154.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.64
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211
N-[6-[(4-fluoropyrazol-1-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155433040
(E)-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]-4-methoxybut-2-enamide
CID 169079256
2-methoxy-N-[4-methyl-6-[(4-propylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 170148592
2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide
CID 169078992
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223
2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155654736
methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate
CID 169078886
N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155654745
4-(difluoromethyl)-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155423100
N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
CID 170150188
2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-methylbenzenesulfonamide
CID 155423001

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide (CID 169079098) is N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cc(CNS(=O)(=O)c4ccc(F)cc4)cn3)cc(OC)c12.
What is the InChIKey of N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide?
The InChIKey is IBIBGLZYFPCGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O7S2/c1-37-21-5-3-4-6-24(21)41(35,36)31-26-25-22(38-2)11-17(12-23(25)39-30-26)15-32-16-18(13-28-32)14-29-40(33,34)20-9-7-19(27)8-10-20/h3-13,16,29H,14-15H2,1-2H3,(H,30,31).
What are the key properties of N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide?
N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide has a molecular weight of 601.64 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 169079098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).