CID 150737539

C26H21BF2N2O4S — CID 150737539

IUPAC—
SMILES[B]c1ccc(N(c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C2CC2)S(C)(=O)=O)cc1F
InChIInChI=1S/C26H21BF2N2O4S/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)
InChIKeyJTDBWQUGKLZVII-UHFFFAOYSA-N
MW506.34 g/mol
LogP4.51
Rot. Bonds6

About CID 150737539

CID 150737539 (PubChem CID 150737539) has the molecular formula C26H21BF2N2O4S and a molecular weight of 506.34 g/mol.

Molecular Properties

Compound NameCID 150737539
PubChem CID150737539
Molecular FormulaC26H21BF2N2O4S
Molecular Weight506.34 g/mol
Exact Mass506.13
IUPAC Name—
SMILES[B]c1ccc(N(c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C2CC2)S(C)(=O)=O)cc1F
InChIInChI=1S/C26H21BF2N2O4S/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)
InChIKeyJTDBWQUGKLZVII-UHFFFAOYSA-N
XLogP4.51
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 54.51
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

CID 154303093
CID 154303093
6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
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6-(3-chloro-N-methylsulfonyl-4-nitroanilino)-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 131732254
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-(N-methylsulfonyl-4-phenylmethoxyanilino)-1-benzofuran-3-carboxamide
CID 131732297
methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate
CID 71258760
[4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid
CID 71263591
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 44514422
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67717185
[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-methylsulfonylamino]-2-(trifluoromethyl)phenyl]boronic acid
CID 147044106
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of CID 150737539?
The IUPAC name of CID 150737539 (CID 150737539) is not available.
What is the SMILES notation for CID 150737539?
The canonical SMILES for CID 150737539 is [B]c1ccc(N(c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc2C2CC2)S(C)(=O)=O)cc1F.
What is the InChIKey of CID 150737539?
The InChIKey is JTDBWQUGKLZVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BF2N2O4S/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 150737539?
CID 150737539 has a molecular weight of 506.34 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 150737539 is sourced from PubChem (CID 150737539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).