CID 16746069

C27H23ClN2O4S — CID 16746069

IUPAC—
SMILESCc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(Cl)cc2C(=O)C32CC(c3ccccc3)=NO2)s1
InChIInChI=1S/C27H23ClN2O4S/c1-17-7-10-23(35-17)25(32)30-13-11-26(12-14-30)27(16-21(29-34-27)18-5-3-2-4-6-18)24(31)20-15-19(28)8-9-22(20)33-26/h2-10,15H,11-14,16H2,1H3
InChIKeyVTENRXBGHKPPIW-UHFFFAOYSA-N
MW507.01 g/mol
LogP5.52
Rot. Bonds2

About CID 16746069

CID 16746069 (PubChem CID 16746069) has the molecular formula C27H23ClN2O4S and a molecular weight of 507.01 g/mol.

Molecular Properties

Compound NameCID 16746069
PubChem CID16746069
Molecular FormulaC27H23ClN2O4S
Molecular Weight507.01 g/mol
Exact Mass506.11
IUPAC Name—
SMILESCc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(Cl)cc2C(=O)C32CC(c3ccccc3)=NO2)s1
InChIInChI=1S/C27H23ClN2O4S/c1-17-7-10-23(35-17)25(32)30-13-11-26(12-14-30)27(16-21(29-34-27)18-5-3-2-4-6-18)24(31)20-15-19(28)8-9-22(20)33-26/h2-10,15H,11-14,16H2,1H3
InChIKeyVTENRXBGHKPPIW-UHFFFAOYSA-N
XLogP5.52
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 16746069?
The IUPAC name of CID 16746069 (CID 16746069) is not available.
What is the SMILES notation for CID 16746069?
The canonical SMILES for CID 16746069 is Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(Cl)cc2C(=O)C32CC(c3ccccc3)=NO2)s1.
What is the InChIKey of CID 16746069?
The InChIKey is VTENRXBGHKPPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4S/c1-17-7-10-23(35-17)25(32)30-13-11-26(12-14-30)27(16-21(29-34-27)18-5-3-2-4-6-18)24(31)20-15-19(28)8-9-22(20)33-26/h2-10,15H,11-14,16H2,1H3.
What are the key properties of CID 16746069?
CID 16746069 has a molecular weight of 507.01 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16746069 is sourced from PubChem (CID 16746069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).