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

C25H28N2O3S2 — CID 126415231

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C25H28N2O3S2/c1-18-10-15-23(16-19(18)2)27(32(4,29)30)20(3)25(28)26-22-13-11-21(12-14-22)17-31-24-8-6-5-7-9-24/h5-16,20H,17H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyRXTPJAVTTXZQNG-FQEVSTJZSA-N
MW468.64 g/mol
LogP5.39
Rot. Bonds8

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

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide (PubChem CID 126415231) has the molecular formula C25H28N2O3S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide
PubChem CID126415231
Molecular FormulaC25H28N2O3S2
Molecular Weight468.64 g/mol
Exact Mass468.15
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C25H28N2O3S2/c1-18-10-15-23(16-19(18)2)27(32(4,29)30)20(3)25(28)26-22-13-11-21(12-14-22)17-31-24-8-6-5-7-9-24/h5-16,20H,17H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyRXTPJAVTTXZQNG-FQEVSTJZSA-N
XLogP5.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 126415254
(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 1294176
2-(4-chloro-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide
CID 2984578
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide
CID 2967366
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 961865
N-(3,5-dichlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2964493
(2R)-N-(3,4-dimethylphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126386869
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylphenyl)propanamide
CID 2973501
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 126413955
(2R)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 124552410
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 99131961

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide (CID 126415231) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide is Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide?
The InChIKey is RXTPJAVTTXZQNG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N2O3S2/c1-18-10-15-23(16-19(18)2)27(32(4,29)30)20(3)25(28)26-22-13-11-21(12-14-22)17-31-24-8-6-5-7-9-24/h5-16,20H,17H2,1-4H3,(H,26,28)/t20-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide has a molecular weight of 468.64 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide is sourced from PubChem (CID 126415231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).