N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide

C24H25BrN2O5S — CID 51351575

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H25BrN2O5S/c25-19-7-9-20(10-8-19)33(29,30)27(14-18-6-11-23-24(13-18)32-16-31-23)15-22(28)21(26)12-17-4-2-1-3-5-17/h1-11,13,21-22,28H,12,14-16,26H2/t21-,22+/m0/s1
InChIKeyLDLTYJDBPIZPNW-FCHUYYIVSA-N
MW533.44 g/mol
LogP3.30
Rot. Bonds9

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide (PubChem CID 51351575) has the molecular formula C24H25BrN2O5S and a molecular weight of 533.44 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide
PubChem CID51351575
Molecular FormulaC24H25BrN2O5S
Molecular Weight533.44 g/mol
Exact Mass532.07
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H25BrN2O5S/c25-19-7-9-20(10-8-19)33(29,30)27(14-18-6-11-23-24(13-18)32-16-31-23)15-22(28)21(26)12-17-4-2-1-3-5-17/h1-11,13,21-22,28H,12,14-16,26H2/t21-,22+/m0/s1
InChIKeyLDLTYJDBPIZPNW-FCHUYYIVSA-N
XLogP3.30
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide (CID 51351575) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide is N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide?
The InChIKey is LDLTYJDBPIZPNW-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H25BrN2O5S/c25-19-7-9-20(10-8-19)33(29,30)27(14-18-6-11-23-24(13-18)32-16-31-23)15-22(28)21(26)12-17-4-2-1-3-5-17/h1-11,13,21-22,28H,12,14-16,26H2/t21-,22+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide has a molecular weight of 533.44 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-bromobenzenesulfonamide is sourced from PubChem (CID 51351575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).