4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide

C24H27N3O3S2 — CID 2278790

IUPAC4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)NCCSc3ccccn3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C24H27N3O3S2/c1-18-7-12-22(16-19(18)2)27(32(3,29)30)17-20-8-10-21(11-9-20)24(28)26-14-15-31-23-6-4-5-13-25-23/h4-13,16H,14-15,17H2,1-3H3,(H,26,28)
InChIKeyPXCDJKQKYFMLPW-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.19
Rot. Bonds9

About 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide (PubChem CID 2278790) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide
PubChem CID2278790
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)NCCSc3ccccn3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C24H27N3O3S2/c1-18-7-12-22(16-19(18)2)27(32(3,29)30)17-20-8-10-21(11-9-20)24(28)26-14-15-31-23-6-4-5-13-25-23/h4-13,16H,14-15,17H2,1-3H3,(H,26,28)
InChIKeyPXCDJKQKYFMLPW-UHFFFAOYSA-N
XLogP4.19
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tubulin inhibitor 11
CID 139369407
3-[(4-cyclopropylphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
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CID 2386434
4-(Benzyl-methanesulfonyl-amino)-N-[2-(pyridin-2-ylsulfanyl)-ethyl]-benzamide
CID 2262896
N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
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CID 10472953
(S)-4-Methylsulfanyl-2-{[5-(pyridine-3-sulfonylmethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10719665
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CID 17617945
4-Methyl-3-((4-methylphenyl)sulfonamido)-N-(pyridin-3-ylmethyl)benzamide
CID 17618132
N-(2-aminophenyl)-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 20786052
N-[6-(5-Methyl-pyridin-2-ylsulfanyl)-1-oxo-indan-5-yl]-methanesulfonamide
CID 44286194
2-methyl-5-{[3-(methylsulfonyl)benzoyl]amino}-N-pyridin-3-ylbenzamide
CID 44571870

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
The IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide (CID 2278790) is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide.
What is the SMILES notation for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
The canonical SMILES for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide is Cc1ccc(N(Cc2ccc(C(=O)NCCSc3ccccn3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
The InChIKey is PXCDJKQKYFMLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-18-7-12-22(16-19(18)2)27(32(3,29)30)17-20-8-10-21(11-9-20)24(28)26-14-15-31-23-6-4-5-13-25-23/h4-13,16H,14-15,17H2,1-3H3,(H,26,28).
What are the key properties of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide has a molecular weight of 469.63 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-pyridin-2-ylsulfanylethyl)benzamide is sourced from PubChem (CID 2278790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).