CID 157155645

C28H22BBrF2N5O4S3 — CID 157155645

IUPAC—
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cc(F)cnc32)cc1.[B]=NS
InChIInChI=1S/C14H10BrFN2O2S.C14H11FN2O2S.BHNS/c1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18;1-10-2-4-13(5-3-10)20(18,19)17-7-6-11-8-12(15)9-16-14(11)17;1-2-3/h2-8H,1H3;2-9H,1H3;3H
InChIKeyZSLWAXVQWGJXQN-UHFFFAOYSA-N
MW717.43 g/mol
LogP6.39
Rot. Bonds4

About CID 157155645

CID 157155645 (PubChem CID 157155645) has the molecular formula C28H22BBrF2N5O4S3 and a molecular weight of 717.43 g/mol.

Molecular Properties

Compound NameCID 157155645
PubChem CID157155645
Molecular FormulaC28H22BBrF2N5O4S3
Molecular Weight717.43 g/mol
Exact Mass716.01
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)n2cc(Br)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cc(F)cnc32)cc1.[B]=NS
InChIInChI=1S/C14H10BrFN2O2S.C14H11FN2O2S.BHNS/c1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18;1-10-2-4-13(5-3-10)20(18,19)17-7-6-11-8-12(15)9-16-14(11)17;1-2-3/h2-8H,1H3;2-9H,1H3;3H
InChIKeyZSLWAXVQWGJXQN-UHFFFAOYSA-N
XLogP6.39
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.43
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157155645?
The IUPAC name of CID 157155645 (CID 157155645) is not available.
What is the SMILES notation for CID 157155645?
The canonical SMILES for CID 157155645 is Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cc(F)cnc32)cc1.[B]=NS.
What is the InChIKey of CID 157155645?
The InChIKey is ZSLWAXVQWGJXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O2S.C14H11FN2O2S.BHNS/c1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18;1-10-2-4-13(5-3-10)20(18,19)17-7-6-11-8-12(15)9-16-14(11)17;1-2-3/h2-8H,1H3;2-9H,1H3;3H.
What are the key properties of CID 157155645?
CID 157155645 has a molecular weight of 717.43 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157155645 is sourced from PubChem (CID 157155645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).