2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

C27H30FN3O4S — CID 132620811

IUPAC2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30FN3O4S/c1-19-14-15-25(20(2)16-19)31(36(34,35)23-11-6-5-7-12-23)18-26(32)30(21(3)27(33)29-4)17-22-10-8-9-13-24(22)28/h5-16,21H,17-18H2,1-4H3,(H,29,33)
InChIKeyDZODJPYCGHFOKT-UHFFFAOYSA-N
MW511.62 g/mol
LogP3.80
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132620811) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132620811
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30FN3O4S/c1-19-14-15-25(20(2)16-19)31(36(34,35)23-11-6-5-7-12-23)18-26(32)30(21(3)27(33)29-4)17-22-10-8-9-13-24(22)28/h5-16,21H,17-18H2,1-4H3,(H,29,33)
InChIKeyDZODJPYCGHFOKT-UHFFFAOYSA-N
XLogP3.80
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide 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

(2S)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100625029
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100623351
2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132622851
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646343
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125082764
(2S)-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100624071
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100631137
(2S)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100631267
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125107751
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100635096
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132683476
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 133151493

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (CID 132620811) is 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is DZODJPYCGHFOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-19-14-15-25(20(2)16-19)31(36(34,35)23-11-6-5-7-12-23)18-26(32)30(21(3)27(33)29-4)17-22-10-8-9-13-24(22)28/h5-16,21H,17-18H2,1-4H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 511.62 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132620811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).