4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide

C26H26Cl2N2O3S — CID 133188872

IUPAC4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C26H26Cl2N2O3S/c1-17(21-14-13-19-5-3-6-22(19)15-21)29-26(31)20-11-9-18(10-12-20)16-30(34(2,32)33)24-8-4-7-23(27)25(24)28/h4,7-15,17H,3,5-6,16H2,1-2H3,(H,29,31)
InChIKeyXNTMMZZQPUDRFX-UHFFFAOYSA-N
MW517.48 g/mol
LogP5.94
Rot. Bonds7

About 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide

4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide (PubChem CID 133188872) has the molecular formula C26H26Cl2N2O3S and a molecular weight of 517.48 g/mol. Its IUPAC name is 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide
PubChem CID133188872
Molecular FormulaC26H26Cl2N2O3S
Molecular Weight517.48 g/mol
Exact Mass516.10
IUPAC Name4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C26H26Cl2N2O3S/c1-17(21-14-13-19-5-3-6-22(19)15-21)29-26(31)20-11-9-18(10-12-20)16-30(34(2,32)33)24-8-4-7-23(27)25(24)28/h4,7-15,17H,3,5-6,16H2,1-2H3,(H,29,31)
InChIKeyXNTMMZZQPUDRFX-UHFFFAOYSA-N
XLogP5.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.48
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide
CID 133188718
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 125078810
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 28635270
2-(2,3-dichloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide
CID 133191219
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 133188888
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-[methyl(methylsulfonyl)amino]benzamide
CID 133188763
4-(benzenesulfonylmethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 55756465
4-methylsulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 9395957
4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191712
4-[(2-chlorophenyl)methoxy]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 133190710
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methylbenzamide
CID 133191255
2-chloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 133189067

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide?
The IUPAC name of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide (CID 133188872) is 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide.
What is the SMILES notation for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide?
The canonical SMILES for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide is CC(NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1)c1ccc2c(c1)CCC2.
What is the InChIKey of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide?
The InChIKey is XNTMMZZQPUDRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O3S/c1-17(21-14-13-19-5-3-6-22(19)15-21)29-26(31)20-11-9-18(10-12-20)16-30(34(2,32)33)24-8-4-7-23(27)25(24)28/h4,7-15,17H,3,5-6,16H2,1-2H3,(H,29,31).
What are the key properties of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide?
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide has a molecular weight of 517.48 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide is sourced from PubChem (CID 133188872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).