4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide

C26H28N2O4S — CID 56832742

IUPAC4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide
SMILESCCOc1ccccc1NC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)S(C)(=O)=O)cc1
InChIInChI=1S/C26H28N2O4S/c1-3-32-25-10-5-4-9-24(25)27-26(29)21-13-11-19(12-14-21)18-28(33(2,30)31)23-16-15-20-7-6-8-22(20)17-23/h4-5,9-17H,3,6-8,18H2,1-2H3,(H,27,29)
InChIKeyFMKXCMXXDGLPRS-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.79
Rot. Bonds8

About 4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide

4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide (PubChem CID 56832742) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide
PubChem CID56832742
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide
SMILESCCOc1ccccc1NC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)S(C)(=O)=O)cc1
InChIInChI=1S/C26H28N2O4S/c1-3-32-25-10-5-4-9-24(25)27-26(29)21-13-11-19(12-14-21)18-28(33(2,30)31)23-16-15-20-7-6-8-22(20)17-23/h4-5,9-17H,3,6-8,18H2,1-2H3,(H,27,29)
InChIKeyFMKXCMXXDGLPRS-UHFFFAOYSA-N
XLogP4.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-ethoxyphenyl)benzamide
CID 66715077
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 125078810
N-(2-ethoxyphenyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
CID 5023290
N-[2-(difluoromethoxy)phenyl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 66715019
N-(2,5-dimethylphenyl)-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287447
2-[benzyl(methylsulfonyl)amino]-N-(2-ethoxyphenyl)benzamide
CID 1107753
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-propan-2-ylbenzamide
CID 53287187
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylphenyl)benzamide
CID 1363267
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-methylbenzamide
CID 53287155
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 2273251
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-methoxyphenyl)benzamide
CID 53287919
4-[(3,4-dimethyl-N-propylsulfonylanilino)methyl]-N-(2-methoxyphenyl)benzamide
CID 56832585

Frequently Asked Questions

What is the IUPAC name of 4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide?
The IUPAC name of 4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide (CID 56832742) is 4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide.
What is the SMILES notation for 4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide?
The canonical SMILES for 4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide is CCOc1ccccc1NC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide?
The InChIKey is FMKXCMXXDGLPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-3-32-25-10-5-4-9-24(25)27-26(29)21-13-11-19(12-14-21)18-28(33(2,30)31)23-16-15-20-7-6-8-22(20)17-23/h4-5,9-17H,3,6-8,18H2,1-2H3,(H,27,29).
What are the key properties of 4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide?
4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide has a molecular weight of 464.59 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide is sourced from PubChem (CID 56832742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).