N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide

C29H25FN2O6S2 — CID 166376156

IUPACN-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide
SMILESCC1(C)Cc2ccc(C(=O)Nc3ccc(F)c(N(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)c3)cc2O1
InChIInChI=1S/C29H25FN2O6S2/c1-29(2)19-21-14-13-20(17-27(21)38-29)28(33)31-22-15-16-25(30)26(18-22)32(39(34,35)23-9-5-3-6-10-23)40(36,37)24-11-7-4-8-12-24/h3-18H,19H2,1-2H3,(H,31,33)
InChIKeyJHVDHYZBVDMWMD-UHFFFAOYSA-N
MW580.66 g/mol
LogP5.38
Rot. Bonds7

About N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide

N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide (PubChem CID 166376156) has the molecular formula C29H25FN2O6S2 and a molecular weight of 580.66 g/mol. Its IUPAC name is N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound NameN-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide
PubChem CID166376156
Molecular FormulaC29H25FN2O6S2
Molecular Weight580.66 g/mol
Exact Mass580.11
IUPAC NameN-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide
SMILESCC1(C)Cc2ccc(C(=O)Nc3ccc(F)c(N(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)c3)cc2O1
InChIInChI=1S/C29H25FN2O6S2/c1-29(2)19-21-14-13-20(17-27(21)38-29)28(33)31-22-15-16-25(30)26(18-22)32(39(34,35)23-9-5-3-6-10-23)40(36,37)24-11-7-4-8-12-24/h3-18H,19H2,1-2H3,(H,31,33)
InChIKeyJHVDHYZBVDMWMD-UHFFFAOYSA-N
XLogP5.38
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2-chloroquinoline-3-carboxamide
CID 166430895
N-tert-butyl-2,2-dimethyl-3H-1-benzofuran-6-carboxamide
CID 91824675
N-(2,2-dimethyl-3,4-dihydrochromen-6-yl)benzamide
CID 139221686
2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide
CID 154838309
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(3,4-difluorophenyl)benzamide
CID 1297380
4-(dimethylsulfamoyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 110776363
N-(3,4-difluorophenyl)-3-[ethyl(phenyl)sulfamoyl]benzamide
CID 9165805
3,4-difluoro-N-(4-propan-2-ylsulfonylphenyl)benzamide
CID 110778734
7,7-dimethyl-N-phenyl-5,6,8,9-tetrahydrobenzo[7]annulene-3-carboxamide
CID 54464525
N-[4-(acetylsulfamoyl)phenyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793317
3-(dimethylsulfamoyl)-4-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 55792456
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(dimethylsulfamoyl)-4-fluorobenzamide
CID 55792690

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide?
The IUPAC name of N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide (CID 166376156) is N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide is CC1(C)Cc2ccc(C(=O)Nc3ccc(F)c(N(S(=O)(=O)c4ccccc4)S(=O)(=O)c4ccccc4)c3)cc2O1.
What is the InChIKey of N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide?
The InChIKey is JHVDHYZBVDMWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O6S2/c1-29(2)19-21-14-13-20(17-27(21)38-29)28(33)31-22-15-16-25(30)26(18-22)32(39(34,35)23-9-5-3-6-10-23)40(36,37)24-11-7-4-8-12-24/h3-18H,19H2,1-2H3,(H,31,33).
What are the key properties of N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide?
N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide has a molecular weight of 580.66 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(benzenesulfonyl)amino]-4-fluorophenyl]-2,2-dimethyl-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 166376156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).