4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide

C26H30N2O3S2 — CID 100666261

IUPAC4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
SMILESCc1cccc(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1C
InChIInChI=1S/C26H30N2O3S2/c1-20-9-7-12-25(21(20)2)28(33(3,30)31)18-8-13-26(29)27-23-16-14-22(15-17-23)19-32-24-10-5-4-6-11-24/h4-7,9-12,14-17H,8,13,18-19H2,1-3H3,(H,27,29)
InChIKeyQIOWLZXUHFQQQI-UHFFFAOYSA-N
MW482.67 g/mol
LogP5.78
Rot. Bonds10

About 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide (PubChem CID 100666261) has the molecular formula C26H30N2O3S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
PubChem CID100666261
Molecular FormulaC26H30N2O3S2
Molecular Weight482.67 g/mol
Exact Mass482.17
IUPAC Name4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
SMILESCc1cccc(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1C
InChIInChI=1S/C26H30N2O3S2/c1-20-9-7-12-25(21(20)2)28(33(3,30)31)18-8-13-26(29)27-23-16-14-22(15-17-23)19-32-24-10-5-4-6-11-24/h4-7,9-12,14-17H,8,13,18-19H2,1-3H3,(H,27,29)
InChIKeyQIOWLZXUHFQQQI-UHFFFAOYSA-N
XLogP5.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288521
N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 53286543
3-(2,3-dimethyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113142623
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-yloxyphenyl)butanamide
CID 53286884
N-tert-butyl-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 100512833
N-[3-(dimethylamino)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 100727714
2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28589865
4-(4-ethyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)butanamide
CID 53286952
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100570876
4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28589870
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]butanamide
CID 132665199
methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53288631

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide?
The IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide (CID 100666261) is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide.
What is the SMILES notation for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide?
The canonical SMILES for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide is Cc1cccc(N(CCCC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1C.
What is the InChIKey of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide?
The InChIKey is QIOWLZXUHFQQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S2/c1-20-9-7-12-25(21(20)2)28(33(3,30)31)18-8-13-26(29)27-23-16-14-22(15-17-23)19-32-24-10-5-4-6-11-24/h4-7,9-12,14-17H,8,13,18-19H2,1-3H3,(H,27,29).
What are the key properties of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide?
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide has a molecular weight of 482.67 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide is sourced from PubChem (CID 100666261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).