N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide

C22H23BrN2O5S — CID 139091839

IUPACN-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESCC(=O)[C@@H](CN1C(=O)CCC1=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H23BrN2O5S/c1-14-3-9-18(10-4-14)31(29,30)24-22(16-5-7-17(23)8-6-16)19(15(2)26)13-25-20(27)11-12-21(25)28/h3-10,19,22,24H,11-13H2,1-2H3/t19-,22+/m1/s1
InChIKeyXSRQLYSQEWZCHP-KNQAVFIVSA-N
MW507.41 g/mol
LogP3.13
Rot. Bonds8

About N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide

N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide (PubChem CID 139091839) has the molecular formula C22H23BrN2O5S and a molecular weight of 507.41 g/mol. Its IUPAC name is N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide
PubChem CID139091839
Molecular FormulaC22H23BrN2O5S
Molecular Weight507.41 g/mol
Exact Mass506.05
IUPAC NameN-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESCC(=O)[C@@H](CN1C(=O)CCC1=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H23BrN2O5S/c1-14-3-9-18(10-4-14)31(29,30)24-22(16-5-7-17(23)8-6-16)19(15(2)26)13-25-20(27)11-12-21(25)28/h3-10,19,22,24H,11-13H2,1-2H3/t19-,22+/m1/s1
InChIKeyXSRQLYSQEWZCHP-KNQAVFIVSA-N
XLogP3.13
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,2R)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-1-(4-nitrophenyl)-3-oxobutyl]-4-methylbenzenesulfonamide
CID 53243429
ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 11729901
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
N-[2-(4-bromophenyl)-1-hydroxyethyl]-4-methylbenzenesulfonamide
CID 102530107
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(4-bromophenyl)-cyanomethyl]-4-methylbenzenesulfonamide
CID 53465731
(2R)-N-(4-bromophenyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 1274947
ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
CID 71579305
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide (CID 139091839) is N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide is CC(=O)[C@@H](CN1C(=O)CCC1=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide?
The InChIKey is XSRQLYSQEWZCHP-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H23BrN2O5S/c1-14-3-9-18(10-4-14)31(29,30)24-22(16-5-7-17(23)8-6-16)19(15(2)26)13-25-20(27)11-12-21(25)28/h3-10,19,22,24H,11-13H2,1-2H3/t19-,22+/m1/s1.
What are the key properties of N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide?
N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide has a molecular weight of 507.41 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(4-bromophenyl)-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139091839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).