5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide

C26H25NOS — CID 21307497

IUPAC5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)C(Sc2ccccc2)=CCC3(C)C)cc1
InChIInChI=1S/C26H25NOS/c1-18-9-12-20(13-10-18)27-25(28)19-11-14-23-22(17-19)24(15-16-26(23,2)3)29-21-7-5-4-6-8-21/h4-15,17H,16H2,1-3H3,(H,27,28)
InChIKeyLPNOOYHAZRKLNY-UHFFFAOYSA-N
MW399.56 g/mol
LogP7.06
Rot. Bonds4

About 5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide

5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide (PubChem CID 21307497) has the molecular formula C26H25NOS and a molecular weight of 399.56 g/mol. Its IUPAC name is 5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide
PubChem CID21307497
Molecular FormulaC26H25NOS
Molecular Weight399.56 g/mol
Exact Mass399.17
IUPAC Name5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)C(Sc2ccccc2)=CCC3(C)C)cc1
InChIInChI=1S/C26H25NOS/c1-18-9-12-20(13-10-18)27-25(28)19-11-14-23-22(17-19)24(15-16-26(23,2)3)29-21-7-5-4-6-8-21/h4-15,17H,16H2,1-3H3,(H,27,28)
InChIKeyLPNOOYHAZRKLNY-UHFFFAOYSA-N
XLogP7.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate
CID 22571588
4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid
CID 54053642
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid
CID 15485314
4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid
CID 15837819
4-[[8-(furan-3-yl)-5,5-dimethyl-6H-naphthalene-2-carbonyl]amino]benzoic acid
CID 15837821
3-N-(4-aminophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 158719298
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
4-[(4-methylphenyl)carbamoylamino]-N-phenylbenzamide
CID 143832330
(E)-4-(5,5-dimethyl-8-phenylsulfanyl-6H-naphthalen-2-yl)but-2-enenitrile
CID 67625811
7,7-dimethyl-N-phenyl-5,6,8,9-tetrahydrobenzo[7]annulene-3-carboxamide
CID 54464525
3-hydroxy-N-(4-methylphenyl)benzamide
CID 10900357
4-methyl-N-(3-phenacylsulfanylphenyl)benzamide
CID 19299775

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide?
The IUPAC name of 5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide (CID 21307497) is 5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide.
What is the SMILES notation for 5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide?
The canonical SMILES for 5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)C(Sc2ccccc2)=CCC3(C)C)cc1.
What is the InChIKey of 5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide?
The InChIKey is LPNOOYHAZRKLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NOS/c1-18-9-12-20(13-10-18)27-25(28)19-11-14-23-22(17-19)24(15-16-26(23,2)3)29-21-7-5-4-6-8-21/h4-15,17H,16H2,1-3H3,(H,27,28).
What are the key properties of 5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide?
5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(4-methylphenyl)-8-phenylsulfanyl-6H-naphthalene-2-carboxamide is sourced from PubChem (CID 21307497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).