(3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

C32H28BrNO4S — CID 134839393

IUPAC(3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCC[C@H](c1ccc(Br)cc1)[C@@H](C(=O)c1ccccc1)[C@H]1c2ccccc2C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H28BrNO4S/c1-3-26(22-15-17-24(33)18-16-22)29(31(35)23-9-5-4-6-10-23)30-27-11-7-8-12-28(27)32(36)34(30)39(37,38)25-19-13-21(2)14-20-25/h4-20,26,29-30H,3H2,1-2H3/t26-,29-,30-/m1/s1
InChIKeyNBUSKDISOBPHCM-KXTWMDTESA-N
MW602.55 g/mol
LogP7.34
Rot. Bonds8

About (3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

(3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (PubChem CID 134839393) has the molecular formula C32H28BrNO4S and a molecular weight of 602.55 g/mol. Its IUPAC name is (3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
PubChem CID134839393
Molecular FormulaC32H28BrNO4S
Molecular Weight602.55 g/mol
Exact Mass601.09
IUPAC Name(3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCC[C@H](c1ccc(Br)cc1)[C@@H](C(=O)c1ccccc1)[C@H]1c2ccccc2C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H28BrNO4S/c1-3-26(22-15-17-24(33)18-16-22)29(31(35)23-9-5-4-6-10-23)30-27-11-7-8-12-28(27)32(36)34(30)39(37,38)25-19-13-21(2)14-20-25/h4-20,26,29-30H,3H2,1-2H3/t26-,29-,30-/m1/s1
InChIKeyNBUSKDISOBPHCM-KXTWMDTESA-N
XLogP7.34
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2S)-1-(2-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide
CID 139091835
N-[(1S,2R)-1-(4-bromophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-oxobutyl]-4-methylbenzenesulfonamide
CID 53242328
(3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 57342991
(3S)-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 57342992
1-[(3R,6S)-6-benzyl-4-(4-bromobenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one
CID 71659572
3-(bromomethyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 101541400
(3R)-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 101565816
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
(3S)-3-[(2R,3S)-1-(4-chlorophenyl)-1-oxo-3-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 134839394
(1R,3aR,7aS)-1-(4-bromobenzoyl)-2-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one
CID 134852926
(3S)-3-[(2R,3S)-3-(4-chlorophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 134942980

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The IUPAC name of (3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (CID 134839393) is (3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is CC[C@H](c1ccc(Br)cc1)[C@@H](C(=O)c1ccccc1)[C@H]1c2ccccc2C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The InChIKey is NBUSKDISOBPHCM-KXTWMDTESA-N. The full InChI is InChI=1S/C32H28BrNO4S/c1-3-26(22-15-17-24(33)18-16-22)29(31(35)23-9-5-4-6-10-23)30-27-11-7-8-12-28(27)32(36)34(30)39(37,38)25-19-13-21(2)14-20-25/h4-20,26,29-30H,3H2,1-2H3/t26-,29-,30-/m1/s1.
What are the key properties of (3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
(3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one has a molecular weight of 602.55 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R,3S)-3-(4-bromophenyl)-1-oxo-1-phenylpentan-2-yl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 134839393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).