6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C27H24BrFN2O6S2 — CID 131732296

IUPAC6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(Br)c(S(C)(=O)=O)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C27H24BrFN2O6S2/c1-30-27(32)25-20-13-19(15-4-5-15)22(14-23(20)37-26(25)16-6-8-17(29)9-7-16)31(39(3,35)36)18-10-11-21(28)24(12-18)38(2,33)34/h6-15H,4-5H2,1-3H3,(H,30,32)
InChIKeyZDBICQGWCIQHLP-UHFFFAOYSA-N
MW635.53 g/mol
LogP5.74
Rot. Bonds7

About 6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 131732296) has the molecular formula C27H24BrFN2O6S2 and a molecular weight of 635.53 g/mol. Its IUPAC name is 6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID131732296
Molecular FormulaC27H24BrFN2O6S2
Molecular Weight635.53 g/mol
Exact Mass634.02
IUPAC Name6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(Br)c(S(C)(=O)=O)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C27H24BrFN2O6S2/c1-30-27(32)25-20-13-19(15-4-5-15)22(14-23(20)37-26(25)16-6-8-17(29)9-7-16)31(39(3,35)36)18-10-11-21(28)24(12-18)38(2,33)34/h6-15H,4-5H2,1-3H3,(H,30,32)
InChIKeyZDBICQGWCIQHLP-UHFFFAOYSA-N
XLogP5.74
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.53
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 150737539
CID 150737539
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
CID 154303093
CID 154303093
[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
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
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate
CID 122582418

Frequently Asked Questions

What is the IUPAC name of 6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 131732296) is 6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(Br)c(S(C)(=O)=O)c3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of 6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is ZDBICQGWCIQHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrFN2O6S2/c1-30-27(32)25-20-13-19(15-4-5-15)22(14-23(20)37-26(25)16-6-8-17(29)9-7-16)31(39(3,35)36)18-10-11-21(28)24(12-18)38(2,33)34/h6-15H,4-5H2,1-3H3,(H,30,32).
What are the key properties of 6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 635.53 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-bromo-N,3-bis(methylsulfonyl)anilino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 131732296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).