N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide

C30H25BrN2O4S — CID 134949211

IUPACN-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)c2ccccc2)[C@@]2(Br)C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C30H25BrN2O4S/c1-21-16-18-24(19-17-21)38(36,37)32-28(27(34)23-12-6-3-7-13-23)30(31)25-14-8-9-15-26(25)33(29(30)35)20-22-10-4-2-5-11-22/h2-19,28,32H,20H2,1H3/t28-,30-/m1/s1
InChIKeyLRUFJBNVAGWUIO-PQHLKRTFSA-N
MW589.51 g/mol
LogP5.36
Rot. Bonds8

About N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide

N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 134949211) has the molecular formula C30H25BrN2O4S and a molecular weight of 589.51 g/mol. Its IUPAC name is N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID134949211
Molecular FormulaC30H25BrN2O4S
Molecular Weight589.51 g/mol
Exact Mass588.07
IUPAC NameN-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)c2ccccc2)[C@@]2(Br)C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C30H25BrN2O4S/c1-21-16-18-24(19-17-21)38(36,37)32-28(27(34)23-12-6-3-7-13-23)30(31)25-14-8-9-15-26(25)33(29(30)35)20-22-10-4-2-5-11-22/h2-19,28,32H,20H2,1H3/t28-,30-/m1/s1
InChIKeyLRUFJBNVAGWUIO-PQHLKRTFSA-N
XLogP5.36
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 102496463
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(2S)-1-oxo-1-phenylpropan-2-yl]indol-2-one
CID 7281362
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
1-benzyl-3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxyindol-2-one
CID 2976468
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
2-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)butanoate
CID 57374959
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007357
3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305344
2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid
CID 70146505
(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007365
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide (CID 134949211) is N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](C(=O)c2ccccc2)[C@@]2(Br)C(=O)N(Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is LRUFJBNVAGWUIO-PQHLKRTFSA-N. The full InChI is InChI=1S/C30H25BrN2O4S/c1-21-16-18-24(19-17-21)38(36,37)32-28(27(34)23-12-6-3-7-13-23)30(31)25-14-8-9-15-26(25)33(29(30)35)20-22-10-4-2-5-11-22/h2-19,28,32H,20H2,1H3/t28-,30-/m1/s1.
What are the key properties of N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide?
N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 589.51 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(3R)-1-benzyl-3-bromo-2-oxoindol-3-yl]-2-oxo-2-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134949211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).