CID 154303093

C26H21BCl2N2O4S — CID 154303093

IUPAC—
SMILES[B]c1ccc(N(c2cc3oc(-c4ccc(Cl)cc4)c(C(=O)NC)c3cc2C2CC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C26H21BCl2N2O4S/c1-30-26(32)24-19-12-18(14-3-4-14)22(13-23(19)35-25(24)15-5-7-16(28)8-6-15)31(36(2,33)34)17-9-10-20(27)21(29)11-17/h5-14H,3-4H2,1-2H3,(H,30,32)
InChIKeyDGJQLGRYMIBTEI-UHFFFAOYSA-N
MW539.25 g/mol
LogP5.54
Rot. Bonds6

About CID 154303093

CID 154303093 (PubChem CID 154303093) has the molecular formula C26H21BCl2N2O4S and a molecular weight of 539.25 g/mol.

Molecular Properties

Compound NameCID 154303093
PubChem CID154303093
Molecular FormulaC26H21BCl2N2O4S
Molecular Weight539.25 g/mol
Exact Mass538.07
IUPAC Name—
SMILES[B]c1ccc(N(c2cc3oc(-c4ccc(Cl)cc4)c(C(=O)NC)c3cc2C2CC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C26H21BCl2N2O4S/c1-30-26(32)24-19-12-18(14-3-4-14)22(13-23(19)35-25(24)15-5-7-16(28)8-6-15)31(36(2,33)34)17-9-10-20(27)21(29)11-17/h5-14H,3-4H2,1-2H3,(H,30,32)
InChIKeyDGJQLGRYMIBTEI-UHFFFAOYSA-N
XLogP5.54
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.25
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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6-(3-chloro-N-methylsulfonyl-4-nitroanilino)-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
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N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide
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methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate
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2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide
CID 67352752
6-[(4-borono-3-chloro-N-sulfinoanilino)methyl]-2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran
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5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
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5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of CID 154303093?
The IUPAC name of CID 154303093 (CID 154303093) is not available.
What is the SMILES notation for CID 154303093?
The canonical SMILES for CID 154303093 is [B]c1ccc(N(c2cc3oc(-c4ccc(Cl)cc4)c(C(=O)NC)c3cc2C2CC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of CID 154303093?
The InChIKey is DGJQLGRYMIBTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BCl2N2O4S/c1-30-26(32)24-19-12-18(14-3-4-14)22(13-23(19)35-25(24)15-5-7-16(28)8-6-15)31(36(2,33)34)17-9-10-20(27)21(29)11-17/h5-14H,3-4H2,1-2H3,(H,30,32).
What are the key properties of CID 154303093?
CID 154303093 has a molecular weight of 539.25 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154303093 is sourced from PubChem (CID 154303093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).