1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea

C23H18Cl2FN5O5S — CID 134201193

IUPAC1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cc(F)cc(Cl)c2)cc1OC
InChIInChI=1S/C23H18Cl2FN5O5S/c1-27-23(32)31(22-4-3-16(12-28-22)37(33,34)30-21-5-6-36-29-21)19-11-18(25)17(10-20(19)35-2)13-7-14(24)9-15(26)8-13/h3-12H,1-2H3,(H,27,32)(H,29,30)
InChIKeyKWVYMIUWFBTKRT-UHFFFAOYSA-N
MW566.40 g/mol
LogP5.47
Rot. Bonds7

About 1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea

1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea (PubChem CID 134201193) has the molecular formula C23H18Cl2FN5O5S and a molecular weight of 566.40 g/mol. Its IUPAC name is 1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
PubChem CID134201193
Molecular FormulaC23H18Cl2FN5O5S
Molecular Weight566.40 g/mol
Exact Mass565.04
IUPAC Name1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cc(F)cc(Cl)c2)cc1OC
InChIInChI=1S/C23H18Cl2FN5O5S/c1-27-23(32)31(22-4-3-16(12-28-22)37(33,34)30-21-5-6-36-29-21)19-11-18(25)17(10-20(19)35-2)13-7-14(24)9-15(26)8-13/h3-12H,1-2H3,(H,27,32)(H,29,30)
InChIKeyKWVYMIUWFBTKRT-UHFFFAOYSA-N
XLogP5.47
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.40
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
CID 134201231
1-[5-fluoro-4-(3-fluoro-5-methylphenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
CID 134201144
N-[5-chloro-4-(4-fluorophenyl)-2-methoxyphenyl]-N-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]propanamide
CID 149268153
N-[5-chloro-2-methoxy-4-(3-propan-2-yloxyphenyl)phenyl]-N-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]propanamide
CID 147845082
1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
CID 134201293
N-[4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]propanamide
CID 159932701
1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
CID 134201227
1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea
CID 134201161
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-(3,5-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;methane;phosphane
CID 159791613
6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride
CID 159134037
4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid
CID 121333900
N-[4-[3-(difluoromethyl)-4,5-difluorophenyl]-5-fluoro-2-methoxyphenyl]-N-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]propanamide
CID 159761372

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
The IUPAC name of 1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea (CID 134201193) is 1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea is CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cc(F)cc(Cl)c2)cc1OC.
What is the InChIKey of 1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
The InChIKey is KWVYMIUWFBTKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN5O5S/c1-27-23(32)31(22-4-3-16(12-28-22)37(33,34)30-21-5-6-36-29-21)19-11-18(25)17(10-20(19)35-2)13-7-14(24)9-15(26)8-13/h3-12H,1-2H3,(H,27,32)(H,29,30).
What are the key properties of 1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea has a molecular weight of 566.40 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea is sourced from PubChem (CID 134201193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).