N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide

C26H23BrN2O5S — CID 53242328

IUPACN-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESCC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C26H23BrN2O5S/c1-16-7-13-20(14-8-16)35(33,34)28-24(18-9-11-19(27)12-10-18)23(17(2)30)15-29-25(31)21-5-3-4-6-22(21)26(29)32/h3-14,23-24,28H,15H2,1-2H3/t23-,24+/m0/s1
InChIKeyTWERUPXKNSUUNL-BJKOFHAPSA-N
MW555.45 g/mol
LogP4.28
Rot. Bonds8

About N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide

N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide (PubChem CID 53242328) has the molecular formula C26H23BrN2O5S and a molecular weight of 555.45 g/mol. Its IUPAC name is N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide
PubChem CID53242328
Molecular FormulaC26H23BrN2O5S
Molecular Weight555.45 g/mol
Exact Mass554.05
IUPAC NameN-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESCC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C26H23BrN2O5S/c1-16-7-13-20(14-8-16)35(33,34)28-24(18-9-11-19(27)12-10-18)23(17(2)30)15-29-25(31)21-5-3-4-6-22(21)26(29)32/h3-14,23-24,28H,15H2,1-2H3/t23-,24+/m0/s1
InChIKeyTWERUPXKNSUUNL-BJKOFHAPSA-N
XLogP4.28
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(R)-2-(4-bromophenylsulfonamido)-4-(1,3-dioxoisoindolin-2-yl)-N-hydroxybutanamide
CID 45378251
4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide
CID 24980485
4-bromo-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]benzenesulfonamide
CID 57521691
4-bromo-N-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butyl]benzenesulfonamide
CID 57521692
4-bromo-N-[5-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)pentyl]benzenesulfonamide
CID 57521693
4-bromo-N-[6-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)hexyl]benzenesulfonamide
CID 57521694
4-bromo-N-[7-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)heptyl]benzenesulfonamide
CID 57521695
4-bromo-N-[8-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)octyl]benzenesulfonamide
CID 57521803
4-bromo-N-[9-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)nonyl]benzenesulfonamide
CID 57521804
N-[(1S,2R)-1-benzyl-3-[(4-bromophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-3-(1,3-dioxoisoindolin-2-yl)propanamide
CID 46867102
N-[(1S,2R)-1-benzyl-3-[(4-bromophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-4-(1,3-dioxoisoindolin-2-yl)butanamide
CID 46867235
N-[(1R,2S)-1-(2-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide
CID 139091835

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide (CID 53242328) is N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide is CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide?
The InChIKey is TWERUPXKNSUUNL-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H23BrN2O5S/c1-16-7-13-20(14-8-16)35(33,34)28-24(18-9-11-19(27)12-10-18)23(17(2)30)15-29-25(31)21-5-3-4-6-22(21)26(29)32/h3-14,23-24,28H,15H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide?
N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide has a molecular weight of 555.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 53242328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).