4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide

C22H30BrClN2O3S — CID 67059592

IUPAC4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide
SMILESCN(CC(O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C22H30BrClN2O3S/c1-22(2,13-7-10-17-8-5-4-6-9-17)25-15-18(27)16-26(3)30(28,29)19-11-12-20(23)21(24)14-19/h4-6,8-9,11-12,14,18,25,27H,7,10,13,15-16H2,1-3H3
InChIKeyVMKKMFSVQIRYJK-UHFFFAOYSA-N
MW517.92 g/mol
LogP4.47
Rot. Bonds11

About 4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide

4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide (PubChem CID 67059592) has the molecular formula C22H30BrClN2O3S and a molecular weight of 517.92 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide
PubChem CID67059592
Molecular FormulaC22H30BrClN2O3S
Molecular Weight517.92 g/mol
Exact Mass516.08
IUPAC Name4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide
SMILESCN(CC(O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C22H30BrClN2O3S/c1-22(2,13-7-10-17-8-5-4-6-9-17)25-15-18(27)16-26(3)30(28,29)19-11-12-20(23)21(24)14-19/h4-6,8-9,11-12,14,18,25,27H,7,10,13,15-16H2,1-3H3
InChIKeyVMKKMFSVQIRYJK-UHFFFAOYSA-N
XLogP4.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.92
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid
CID 59162545
2-[4-[3-[[(2R)-3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid;2-[4-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]acetic acid;3-[3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 159016918
3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(4-methylphenyl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059112
2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid
CID 59162388
3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
CID 59162275
(2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 67059449
3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
CID 59162565
3-[3-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67058923
3-[3-chloro-4-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059326
4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 67059524
3-[2-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059082
4-[3-fluoro-5-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 59162107

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide (CID 67059592) is 4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide is CN(CC(O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide?
The InChIKey is VMKKMFSVQIRYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrClN2O3S/c1-22(2,13-7-10-17-8-5-4-6-9-17)25-15-18(27)16-26(3)30(28,29)19-11-12-20(23)21(24)14-19/h4-6,8-9,11-12,14,18,25,27H,7,10,13,15-16H2,1-3H3.
What are the key properties of 4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide?
4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide has a molecular weight of 517.92 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 67059592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).