CID 134807143

C23H28N2O3S — CID 134807143

IUPAC—
SMILESCc1ccccc1CN1C[C@@H]2[C@H](C1)N(Cc1ccccc1)C(=O)C(C)(C)[S+]2(=O)[O-]
InChIInChI=1S/C23H28N2O3S/c1-17-9-7-8-12-19(17)14-24-15-20-21(16-24)29(27,28)23(2,3)22(26)25(20)13-18-10-5-4-6-11-18/h4-12,20-21H,13-16H2,1-3H3/t20-,21+/m0/s1
InChIKeyQMSNOUCHLSTWAR-LEWJYISDSA-N
MW412.56 g/mol
LogP3.00
Rot. Bonds4

About CID 134807143

CID 134807143 (PubChem CID 134807143) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol.

Molecular Properties

Compound NameCID 134807143
PubChem CID134807143
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name—
SMILESCc1ccccc1CN1C[C@@H]2[C@H](C1)N(Cc1ccccc1)C(=O)C(C)(C)[S+]2(=O)[O-]
InChIInChI=1S/C23H28N2O3S/c1-17-9-7-8-12-19(17)14-24-15-20-21(16-24)29(27,28)23(2,3)22(26)25(20)13-18-10-5-4-6-11-18/h4-12,20-21H,13-16H2,1-3H3/t20-,21+/m0/s1
InChIKeyQMSNOUCHLSTWAR-LEWJYISDSA-N
XLogP3.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134807143?
The IUPAC name of CID 134807143 (CID 134807143) is not available.
What is the SMILES notation for CID 134807143?
The canonical SMILES for CID 134807143 is Cc1ccccc1CN1C[C@@H]2[C@H](C1)N(Cc1ccccc1)C(=O)C(C)(C)[S+]2(=O)[O-].
What is the InChIKey of CID 134807143?
The InChIKey is QMSNOUCHLSTWAR-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-17-9-7-8-12-19(17)14-24-15-20-21(16-24)29(27,28)23(2,3)22(26)25(20)13-18-10-5-4-6-11-18/h4-12,20-21H,13-16H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of CID 134807143?
CID 134807143 has a molecular weight of 412.56 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807143 is sourced from PubChem (CID 134807143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).