N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide

C29H25NO5S — CID 44765072

IUPACN-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide
SMILESCS(=O)(=O)c1ccc(C(NC(=O)c2ccccc2Oc2ccccc2)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C29H25NO5S/c1-36(32,33)24-14-11-20(12-15-24)28(22-13-16-26-21(19-22)17-18-34-26)30-29(31)25-9-5-6-10-27(25)35-23-7-3-2-4-8-23/h2-16,19,28H,17-18H2,1H3,(H,30,31)
InChIKeyZLCVEBODCNIONU-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.34
Rot. Bonds7

About N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide

N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide (PubChem CID 44765072) has the molecular formula C29H25NO5S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide
PubChem CID44765072
Molecular FormulaC29H25NO5S
Molecular Weight499.59 g/mol
Exact Mass499.15
IUPAC NameN-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide
SMILESCS(=O)(=O)c1ccc(C(NC(=O)c2ccccc2Oc2ccccc2)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C29H25NO5S/c1-36(32,33)24-14-11-20(12-15-24)28(22-13-16-26-21(19-22)17-18-34-26)30-29(31)25-9-5-6-10-27(25)35-23-7-3-2-4-8-23/h2-16,19,28H,17-18H2,1H3,(H,30,31)
InChIKeyZLCVEBODCNIONU-UHFFFAOYSA-N
XLogP5.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-2-phenoxybenzamide
CID 3401619
benzyl N-[2-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-2-oxo-1-propan-2-ylsulfanylethyl]carbamate
CID 44764573
N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide
CID 44764990
tert-butyl N-[6-[[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]amino]-6-oxohexyl]carbamate
CID 44764935
N-[(S)-2,3-dihydro-1-benzofuran-5-yl-(4-methoxyphenyl)methyl]-2,2-difluoroacetamide
CID 100703606
2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone
CID 43338476
N-[(R)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 99701816
(2R)-2-amino-N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]propanamide
CID 119320933
1-benzhydryl-3-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]urea
CID 97105782
N-[2,3-dihydro-1-benzofuran-5-yl(phenyl)methyl]ethanamine
CID 43489842
N-benzhydryl-2-methyl-5-methylsulfonylbenzamide
CID 27254371
2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 23335826

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide?
The IUPAC name of N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide (CID 44765072) is N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide.
What is the SMILES notation for N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide?
The canonical SMILES for N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide is CS(=O)(=O)c1ccc(C(NC(=O)c2ccccc2Oc2ccccc2)c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide?
The InChIKey is ZLCVEBODCNIONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO5S/c1-36(32,33)24-14-11-20(12-15-24)28(22-13-16-26-21(19-22)17-18-34-26)30-29(31)25-9-5-6-10-27(25)35-23-7-3-2-4-8-23/h2-16,19,28H,17-18H2,1H3,(H,30,31).
What are the key properties of N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide?
N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide has a molecular weight of 499.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methyl]-2-phenoxybenzamide is sourced from PubChem (CID 44765072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).