3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide

C24H27BrN2O3S — CID 163393367

IUPAC3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(NC[C@H](C)c3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C24H27BrN2O3S/c1-18(20-7-5-4-6-8-20)16-26-24-14-13-22(15-23(24)25)31(28,29)27(2)17-19-9-11-21(30-3)12-10-19/h4-15,18,26H,16-17H2,1-3H3/t18-/m0/s1
InChIKeyXNOOBWYGJARJAF-SFHVURJKSA-N
MW503.46 g/mol
LogP5.49
Rot. Bonds9

About 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide

3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide (PubChem CID 163393367) has the molecular formula C24H27BrN2O3S and a molecular weight of 503.46 g/mol. Its IUPAC name is 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide
PubChem CID163393367
Molecular FormulaC24H27BrN2O3S
Molecular Weight503.46 g/mol
Exact Mass502.09
IUPAC Name3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(NC[C@H](C)c3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C24H27BrN2O3S/c1-18(20-7-5-4-6-8-20)16-26-24-14-13-22(15-23(24)25)31(28,29)27(2)17-19-9-11-21(30-3)12-10-19/h4-15,18,26H,16-17H2,1-3H3/t18-/m0/s1
InChIKeyXNOOBWYGJARJAF-SFHVURJKSA-N
XLogP5.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-N-methylbenzenesulfonamide
CID 1025614
3-bromo-4-methoxy-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 32945181
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 159993628
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(2-phenylpropyl)benzamide
CID 133185362
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 28956911
3-fluoro-4-(2-phenylpropylamino)benzenesulfonamide
CID 115576985
3-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 163201385
4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
CID 158752470
2-amino-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61108978
N-[2-(dimethylamino)-1-phenylethyl]-4-methoxybenzenesulfonamide
CID 54774542
N-[4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 6462480

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide (CID 163393367) is 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide is COc1ccc(CN(C)S(=O)(=O)c2ccc(NC[C@H](C)c3ccccc3)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide?
The InChIKey is XNOOBWYGJARJAF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27BrN2O3S/c1-18(20-7-5-4-6-8-20)16-26-24-14-13-22(15-23(24)25)31(28,29)27(2)17-19-9-11-21(30-3)12-10-19/h4-15,18,26H,16-17H2,1-3H3/t18-/m0/s1.
What are the key properties of 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide?
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide has a molecular weight of 503.46 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide is sourced from PubChem (CID 163393367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).