7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione

C30H32Cl2N2O3S — CID 142651325

IUPAC7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione
SMILESC[S@](=O)c1ccccc1C1CCN(CC[C@H](CC23C=CC=CC2C(=O)NC3=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H32Cl2N2O3S/c1-38(37)27-8-3-2-6-23(27)20-11-15-34(16-12-20)17-13-22(21-9-10-25(31)26(32)18-21)19-30-14-5-4-7-24(30)28(35)33-29(30)36/h2-10,14,18,20,22,24H,11-13,15-17,19H2,1H3,(H,33,35,36)/t22-,24?,30?,38+/m1/s1
InChIKeyKIFSDWRZMYAZRF-AKBRQZJXSA-N
MW571.57 g/mol
LogP5.86
Rot. Bonds8

About 7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione

7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione (PubChem CID 142651325) has the molecular formula C30H32Cl2N2O3S and a molecular weight of 571.57 g/mol. Its IUPAC name is 7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione
PubChem CID142651325
Molecular FormulaC30H32Cl2N2O3S
Molecular Weight571.57 g/mol
Exact Mass570.15
IUPAC Name7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione
SMILESC[S@](=O)c1ccccc1C1CCN(CC[C@H](CC23C=CC=CC2C(=O)NC3=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H32Cl2N2O3S/c1-38(37)27-8-3-2-6-23(27)20-11-15-34(16-12-20)17-13-22(21-9-10-25(31)26(32)18-21)19-30-14-5-4-7-24(30)28(35)33-29(30)36/h2-10,14,18,20,22,24H,11-13,15-17,19H2,1H3,(H,33,35,36)/t22-,24?,30?,38+/m1/s1
InChIKeyKIFSDWRZMYAZRF-AKBRQZJXSA-N
XLogP5.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione (CID 142651325) is 7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione is C[S@](=O)c1ccccc1C1CCN(CC[C@H](CC23C=CC=CC2C(=O)NC3=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione?
The InChIKey is KIFSDWRZMYAZRF-AKBRQZJXSA-N. The full InChI is InChI=1S/C30H32Cl2N2O3S/c1-38(37)27-8-3-2-6-23(27)20-11-15-34(16-12-20)17-13-22(21-9-10-25(31)26(32)18-21)19-30-14-5-4-7-24(30)28(35)33-29(30)36/h2-10,14,18,20,22,24H,11-13,15-17,19H2,1H3,(H,33,35,36)/t22-,24?,30?,38+/m1/s1.
What are the key properties of 7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione?
7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione has a molecular weight of 571.57 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-3aH-isoindole-1,3-dione is sourced from PubChem (CID 142651325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).