1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea

C27H29BrClFN2O4S — CID 167743221

IUPAC1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea
SMILESCCC(CS(=O)(=O)c1ccc(C)c(C)c1)NC(=O)N(C)Cc1ccc(Br)cc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H29BrClFN2O4S/c1-5-21(16-37(34,35)23-10-6-17(2)18(3)12-23)31-27(33)32(4)15-19-7-8-20(28)13-26(19)36-22-9-11-25(30)24(29)14-22/h6-14,21H,5,15-16H2,1-4H3,(H,31,33)
InChIKeyVRJLPKVKSSAABW-UHFFFAOYSA-N
MW611.96 g/mol
LogP7.04
Rot. Bonds9

About 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea

1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea (PubChem CID 167743221) has the molecular formula C27H29BrClFN2O4S and a molecular weight of 611.96 g/mol. Its IUPAC name is 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea
PubChem CID167743221
Molecular FormulaC27H29BrClFN2O4S
Molecular Weight611.96 g/mol
Exact Mass610.07
IUPAC Name1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea
SMILESCCC(CS(=O)(=O)c1ccc(C)c(C)c1)NC(=O)N(C)Cc1ccc(Br)cc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C27H29BrClFN2O4S/c1-5-21(16-37(34,35)23-10-6-17(2)18(3)12-23)31-27(33)32(4)15-19-7-8-20(28)13-26(19)36-22-9-11-25(30)24(29)14-22/h6-14,21H,5,15-16H2,1-4H3,(H,31,33)
InChIKeyVRJLPKVKSSAABW-UHFFFAOYSA-N
XLogP7.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.96
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate
CID 166348257
3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea
CID 167881893
N-[4-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl-methylsulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 166353736
tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate
CID 167946959
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2-ethylbenzoate
CID 69234078
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69233929
5-bromo-2-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114896165
4-[2-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl-methylamino]-2-oxoacetyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 167747326
4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide
CID 166346152
4-bromo-1-(bromomethyl)-2-(3-fluoro-4-methylphenoxy)benzene
CID 107169735
1-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473294
1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(2-methyl-5-methylsulfonylphenyl)urea
CID 55698825

Frequently Asked Questions

What is the IUPAC name of 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea?
The IUPAC name of 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea (CID 167743221) is 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea.
What is the SMILES notation for 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea?
The canonical SMILES for 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea is CCC(CS(=O)(=O)c1ccc(C)c(C)c1)NC(=O)N(C)Cc1ccc(Br)cc1Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea?
The InChIKey is VRJLPKVKSSAABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrClFN2O4S/c1-5-21(16-37(34,35)23-10-6-17(2)18(3)12-23)31-27(33)32(4)15-19-7-8-20(28)13-26(19)36-22-9-11-25(30)24(29)14-22/h6-14,21H,5,15-16H2,1-4H3,(H,31,33).
What are the key properties of 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea?
1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea has a molecular weight of 611.96 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea is sourced from PubChem (CID 167743221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).