2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione

C24H23ClN2O5S — CID 118540420

IUPAC2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)[C@@H]3CC[C@H](N4C(=O)c5ccccc5C4=O)C3)c2o1
InChIInChI=1S/C24H23ClN2O5S/c1-24(2,3)23-26-18-11-10-17(25)20(19(18)32-23)33(30,31)14-9-8-13(12-14)27-21(28)15-6-4-5-7-16(15)22(27)29/h4-7,10-11,13-14H,8-9,12H2,1-3H3/t13-,14+/m0/s1
InChIKeyJFXSTYSGYDCRQZ-UONOGXRCSA-N
MW486.98 g/mol
LogP4.77
Rot. Bonds3

About 2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione

2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione (PubChem CID 118540420) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione
PubChem CID118540420
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Name2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)[C@@H]3CC[C@H](N4C(=O)c5ccccc5C4=O)C3)c2o1
InChIInChI=1S/C24H23ClN2O5S/c1-24(2,3)23-26-18-11-10-17(25)20(19(18)32-23)33(30,31)14-9-8-13(12-14)27-21(28)15-6-4-5-7-16(15)22(27)29/h4-7,10-11,13-14H,8-9,12H2,1-3H3/t13-,14+/m0/s1
InChIKeyJFXSTYSGYDCRQZ-UONOGXRCSA-N
XLogP4.77
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione (CID 118540420) is 2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)[C@@H]3CC[C@H](N4C(=O)c5ccccc5C4=O)C3)c2o1.
What is the InChIKey of 2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione?
The InChIKey is JFXSTYSGYDCRQZ-UONOGXRCSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-24(2,3)23-26-18-11-10-17(25)20(19(18)32-23)33(30,31)14-9-8-13(12-14)27-21(28)15-6-4-5-7-16(15)22(27)29/h4-7,10-11,13-14H,8-9,12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione?
2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione has a molecular weight of 486.98 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione is sourced from PubChem (CID 118540420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).