CID 101191048

C21H24NO3S2 — CID 101191048

IUPAC—
SMILESCSS(=O)(=O)CC1=C(c2ccccc2)C(C)(C)N([O])C1(C)c1ccccc1
InChIInChI=1S/C21H24NO3S2/c1-20(2)19(16-11-7-5-8-12-16)18(15-27(24,25)26-4)21(3,22(20)23)17-13-9-6-10-14-17/h5-14H,15H2,1-4H3
InChIKeyRWLKINCJXPMDSE-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.49
Rot. Bonds5

About CID 101191048

CID 101191048 (PubChem CID 101191048) has the molecular formula C21H24NO3S2 and a molecular weight of 402.56 g/mol.

Molecular Properties

Compound NameCID 101191048
PubChem CID101191048
Molecular FormulaC21H24NO3S2
Molecular Weight402.56 g/mol
Exact Mass402.12
IUPAC Name—
SMILESCSS(=O)(=O)CC1=C(c2ccccc2)C(C)(C)N([O])C1(C)c1ccccc1
InChIInChI=1S/C21H24NO3S2/c1-20(2)19(16-11-7-5-8-12-16)18(15-27(24,25)26-4)21(3,22(20)23)17-13-9-6-10-14-17/h5-14H,15H2,1-4H3
InChIKeyRWLKINCJXPMDSE-UHFFFAOYSA-N
XLogP4.49
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 101191048?
The IUPAC name of CID 101191048 (CID 101191048) is not available.
What is the SMILES notation for CID 101191048?
The canonical SMILES for CID 101191048 is CSS(=O)(=O)CC1=C(c2ccccc2)C(C)(C)N([O])C1(C)c1ccccc1.
What is the InChIKey of CID 101191048?
The InChIKey is RWLKINCJXPMDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO3S2/c1-20(2)19(16-11-7-5-8-12-16)18(15-27(24,25)26-4)21(3,22(20)23)17-13-9-6-10-14-17/h5-14H,15H2,1-4H3.
What are the key properties of CID 101191048?
CID 101191048 has a molecular weight of 402.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101191048 is sourced from PubChem (CID 101191048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).