4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide

C30H36N2O3S — CID 133191713

IUPAC4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
SMILESCCC(NC(=O)c1ccc(CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C30H36N2O3S/c1-5-29(27-15-14-24-8-6-7-9-26(24)19-27)31-30(33)25-12-10-23(11-13-25)20-32(36(4,34)35)28-17-21(2)16-22(3)18-28/h10-19,29H,5-9,20H2,1-4H3,(H,31,33)
InChIKeyDTMJOFVKEKBRNI-UHFFFAOYSA-N
MW504.70 g/mol
LogP6.03
Rot. Bonds8

About 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide

4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide (PubChem CID 133191713) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
PubChem CID133191713
Molecular FormulaC30H36N2O3S
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC Name4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
SMILESCCC(NC(=O)c1ccc(CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C30H36N2O3S/c1-5-29(27-15-14-24-8-6-7-9-26(24)19-27)31-30(33)25-12-10-23(11-13-25)20-32(36(4,34)35)28-17-21(2)16-22(3)18-28/h10-19,29H,5-9,20H2,1-4H3,(H,31,33)
InChIKeyDTMJOFVKEKBRNI-UHFFFAOYSA-N
XLogP6.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191712
4-[methyl(methylsulfonyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191284
N-[(1S)-1-(4-methylphenyl)propyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 92680361
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide
CID 133188718
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 125063285
4-(3-methyl-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
CID 133191616
N-[(1R)-1-(3,4-dimethylphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100705656
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 125078810
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 133167206
4-propan-2-yloxy-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191484
N-cyclopropyl-4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 53287051
N-tert-butyl-4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 53287371

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide (CID 133191713) is 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide is CCC(NC(=O)c1ccc(CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide?
The InChIKey is DTMJOFVKEKBRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-5-29(27-15-14-24-8-6-7-9-26(24)19-27)31-30(33)25-12-10-23(11-13-25)20-32(36(4,34)35)28-17-21(2)16-22(3)18-28/h10-19,29H,5-9,20H2,1-4H3,(H,31,33).
What are the key properties of 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide?
4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide has a molecular weight of 504.70 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide is sourced from PubChem (CID 133191713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).