4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

C27H30N2O3S — CID 99132566

IUPAC4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C27H30N2O3S/c1-19-11-12-20(2)26(17-19)29(33(3,31)32)18-21-13-15-23(16-14-21)27(30)28-25-10-6-8-22-7-4-5-9-24(22)25/h4-5,7,9,11-17,25H,6,8,10,18H2,1-3H3,(H,28,30)/t25-/m1/s1
InChIKeyNFRXDEOBQVWPQE-RUZDIDTESA-N
MW462.62 g/mol
LogP5.08
Rot. Bonds6

About 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (PubChem CID 99132566) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

Molecular Properties

Compound Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
PubChem CID99132566
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C27H30N2O3S/c1-19-11-12-20(2)26(17-19)29(33(3,31)32)18-21-13-15-23(16-14-21)27(30)28-25-10-6-8-22-7-4-5-9-24(22)25/h4-5,7,9,11-17,25H,6,8,10,18H2,1-3H3,(H,28,30)/t25-/m1/s1
InChIKeyNFRXDEOBQVWPQE-RUZDIDTESA-N
XLogP5.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide with MolForge

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Related Compounds

4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92680447
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 133251974
4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 99130942
2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30386513
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28631472
4-[methylsulfonyl(prop-2-enyl)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 30398560
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 43886405
2,5-dimethyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7919785
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43895927
4-(sulfamoylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 95146458
4-[(4-methylphenyl)sulfanylmethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 94012649
4-(aminomethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide;hydrochloride
CID 119263397

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (CID 99132566) is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.
What is the SMILES notation for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The canonical SMILES for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The InChIKey is NFRXDEOBQVWPQE-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-19-11-12-20(2)26(17-19)29(33(3,31)32)18-21-13-15-23(16-14-21)27(30)28-25-10-6-8-22-7-4-5-9-24(22)25/h4-5,7,9,11-17,25H,6,8,10,18H2,1-3H3,(H,28,30)/t25-/m1/s1.
What are the key properties of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide has a molecular weight of 462.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is sourced from PubChem (CID 99132566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).