CID 134803999

C27H29F3N2O2S — CID 134803999

IUPAC—
SMILESCc1cc(C)cc(-c2ccc(CN3CCCC(N[S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)cc2)c1
InChIInChI=1S/C27H29F3N2O2S/c1-19-13-20(2)15-23(14-19)22-10-8-21(9-11-22)17-32-12-4-6-25(18-32)31-35(33,34)26-7-3-5-24(16-26)27(28,29)30/h3,5,7-11,13-16,25H,4,6,12,17-18H2,1-2H3,(H-,31,33,34)
InChIKeyAJBFAYLUKGAMGD-UHFFFAOYSA-N
MW502.60 g/mol
LogP6.15
Rot. Bonds6

About CID 134803999

CID 134803999 (PubChem CID 134803999) has the molecular formula C27H29F3N2O2S and a molecular weight of 502.60 g/mol.

Molecular Properties

Compound NameCID 134803999
PubChem CID134803999
Molecular FormulaC27H29F3N2O2S
Molecular Weight502.60 g/mol
Exact Mass502.19
IUPAC Name—
SMILESCc1cc(C)cc(-c2ccc(CN3CCCC(N[S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)cc2)c1
InChIInChI=1S/C27H29F3N2O2S/c1-19-13-20(2)15-23(14-19)22-10-8-21(9-11-22)17-32-12-4-6-25(18-32)31-35(33,34)26-7-3-5-24(16-26)27(28,29)30/h3,5,7-11,13-16,25H,4,6,12,17-18H2,1-2H3,(H-,31,33,34)
InChIKeyAJBFAYLUKGAMGD-UHFFFAOYSA-N
XLogP6.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 134803999?
The IUPAC name of CID 134803999 (CID 134803999) is not available.
What is the SMILES notation for CID 134803999?
The canonical SMILES for CID 134803999 is Cc1cc(C)cc(-c2ccc(CN3CCCC(N[S+](=O)([O-])c4cccc(C(F)(F)F)c4)C3)cc2)c1.
What is the InChIKey of CID 134803999?
The InChIKey is AJBFAYLUKGAMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O2S/c1-19-13-20(2)15-23(14-19)22-10-8-21(9-11-22)17-32-12-4-6-25(18-32)31-35(33,34)26-7-3-5-24(16-26)27(28,29)30/h3,5,7-11,13-16,25H,4,6,12,17-18H2,1-2H3,(H-,31,33,34).
What are the key properties of CID 134803999?
CID 134803999 has a molecular weight of 502.60 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134803999 is sourced from PubChem (CID 134803999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).