2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide

C26H30N2O3S2 — CID 2967366

IUPAC2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide
SMILESCc1cc(C)cc(N(C(C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1
InChIInChI=1S/C26H30N2O3S2/c1-18-13-19(2)15-23(14-18)28(33(5,30)31)21(4)26(29)27-25-12-11-22(16-20(25)3)17-32-24-9-7-6-8-10-24/h6-16,21H,17H2,1-5H3,(H,27,29)
InChIKeyDQBZOMTWGZZGAH-UHFFFAOYSA-N
MW482.67 g/mol
LogP5.70
Rot. Bonds8

About 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide

2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide (PubChem CID 2967366) has the molecular formula C26H30N2O3S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide
PubChem CID2967366
Molecular FormulaC26H30N2O3S2
Molecular Weight482.67 g/mol
Exact Mass482.17
IUPAC Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide
SMILESCc1cc(C)cc(N(C(C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1
InChIInChI=1S/C26H30N2O3S2/c1-18-13-19(2)15-23(14-18)28(33(5,30)31)21(4)26(29)27-25-12-11-22(16-20(25)3)17-32-24-9-7-6-8-10-24/h6-16,21H,17H2,1-5H3,(H,27,29)
InChIKeyDQBZOMTWGZZGAH-UHFFFAOYSA-N
XLogP5.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide
CID 2984578
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide
CID 126415231
(2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 126388442
4-[methyl(methylsulfonyl)amino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 126186190
(2R)-N-(2,4-difluorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 126415815
N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 2943510
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]propanamide
CID 28569731
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 2962930
2-[methyl(methylsulfonyl)amino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 1019179
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 93486515
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 125052137
2-(methanesulfonamido)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 2981252

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide?
The IUPAC name of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide (CID 2967366) is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide.
What is the SMILES notation for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide?
The canonical SMILES for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide is Cc1cc(C)cc(N(C(C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide?
The InChIKey is DQBZOMTWGZZGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S2/c1-18-13-19(2)15-23(14-18)28(33(5,30)31)21(4)26(29)27-25-12-11-22(16-20(25)3)17-32-24-9-7-6-8-10-24/h6-16,21H,17H2,1-5H3,(H,27,29).
What are the key properties of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide?
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide has a molecular weight of 482.67 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide is sourced from PubChem (CID 2967366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).