N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide

C27H23F2N3O4S — CID 5085147

IUPACN-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1C1=NOC(CN(Cc2ccc(F)cc2F)S(=O)(=O)c2cccc3cccnc23)C1
InChIInChI=1S/C27H23F2N3O4S/c1-35-25-9-3-2-8-22(25)24-15-21(36-31-24)17-32(16-19-11-12-20(28)14-23(19)29)37(33,34)26-10-4-6-18-7-5-13-30-27(18)26/h2-14,21H,15-17H2,1H3
InChIKeyCHDSKWYKHKVXFP-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.91
Rot. Bonds8

About N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide

N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide (PubChem CID 5085147) has the molecular formula C27H23F2N3O4S and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide
PubChem CID5085147
Molecular FormulaC27H23F2N3O4S
Molecular Weight523.56 g/mol
Exact Mass523.14
IUPAC NameN-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1C1=NOC(CN(Cc2ccc(F)cc2F)S(=O)(=O)c2cccc3cccnc23)C1
InChIInChI=1S/C27H23F2N3O4S/c1-35-25-9-3-2-8-22(25)24-15-21(36-31-24)17-32(16-19-11-12-20(28)14-23(19)29)37(33,34)26-10-4-6-18-7-5-13-30-27(18)26/h2-14,21H,15-17H2,1H3
InChIKeyCHDSKWYKHKVXFP-UHFFFAOYSA-N
XLogP4.91
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-1-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylurea
CID 7238525
1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea
CID 42790410
N-[(2,4-difluorophenyl)methyl]-N-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,2-diphenylacetamide
CID 93115772
N-methyl-N-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide
CID 7347486
N-[(2,4-difluorophenyl)methyl]-N-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-carboxamide
CID 93116044
1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46014219
1-[(2-fluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(3-methylphenyl)urea
CID 42790400
N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-3-fluorobenzamide
CID 93307689
(2R)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99730494
1-benzyl-3-tert-butyl-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790373
N-benzyl-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-carboxamide
CID 42789990
(2S)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177142

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide (CID 5085147) is N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide is COc1ccccc1C1=NOC(CN(Cc2ccc(F)cc2F)S(=O)(=O)c2cccc3cccnc23)C1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide?
The InChIKey is CHDSKWYKHKVXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O4S/c1-35-25-9-3-2-8-22(25)24-15-21(36-31-24)17-32(16-19-11-12-20(28)14-23(19)29)37(33,34)26-10-4-6-18-7-5-13-30-27(18)26/h2-14,21H,15-17H2,1H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide?
N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide has a molecular weight of 523.56 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 5085147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).