CID 102235698

C23H21ClN2O3S — CID 102235698

IUPAC—
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(Oc3ccccc3C(=O)C23CCCCC3)S1
InChIInChI=1S/C23H21ClN2O3S/c1-15(27)21-25-26(17-11-9-16(24)10-12-17)23(30-21)22(13-5-2-6-14-22)20(28)18-7-3-4-8-19(18)29-23/h3-4,7-12H,2,5-6,13-14H2,1H3/t23-/m0/s1
InChIKeyCHSMSBCUBRIBEH-QHCPKHFHSA-N
MW440.95 g/mol
LogP5.68
Rot. Bonds2

About CID 102235698

CID 102235698 (PubChem CID 102235698) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol.

Molecular Properties

Compound NameCID 102235698
PubChem CID102235698
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name—
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(Oc3ccccc3C(=O)C23CCCCC3)S1
InChIInChI=1S/C23H21ClN2O3S/c1-15(27)21-25-26(17-11-9-16(24)10-12-17)23(30-21)22(13-5-2-6-14-22)20(28)18-7-3-4-8-19(18)29-23/h3-4,7-12H,2,5-6,13-14H2,1H3/t23-/m0/s1
InChIKeyCHSMSBCUBRIBEH-QHCPKHFHSA-N
XLogP5.68
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 102235698?
The IUPAC name of CID 102235698 (CID 102235698) is not available.
What is the SMILES notation for CID 102235698?
The canonical SMILES for CID 102235698 is CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(Oc3ccccc3C(=O)C23CCCCC3)S1.
What is the InChIKey of CID 102235698?
The InChIKey is CHSMSBCUBRIBEH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-15(27)21-25-26(17-11-9-16(24)10-12-17)23(30-21)22(13-5-2-6-14-22)20(28)18-7-3-4-8-19(18)29-23/h3-4,7-12H,2,5-6,13-14H2,1H3/t23-/m0/s1.
What are the key properties of CID 102235698?
CID 102235698 has a molecular weight of 440.95 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102235698 is sourced from PubChem (CID 102235698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).