2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide

C26H27ClFN3O4S — CID 132684937

IUPAC2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H27ClFN3O4S/c1-18-4-12-23(13-5-18)31(36(34,35)24-14-10-22(28)11-15-24)17-25(32)30(19(2)26(33)29-3)16-20-6-8-21(27)9-7-20/h4-15,19H,16-17H2,1-3H3,(H,29,33)
InChIKeyZJMZQDICEZBFBL-UHFFFAOYSA-N
MW532.04 g/mol
LogP4.15
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide

2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132684937) has the molecular formula C26H27ClFN3O4S and a molecular weight of 532.04 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132684937
Molecular FormulaC26H27ClFN3O4S
Molecular Weight532.04 g/mol
Exact Mass531.14
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H27ClFN3O4S/c1-18-4-12-23(13-5-18)31(36(34,35)24-14-10-22(28)11-15-24)17-25(32)30(19(2)26(33)29-3)16-20-6-8-21(27)9-7-20/h4-15,19H,16-17H2,1-3H3,(H,29,33)
InChIKeyZJMZQDICEZBFBL-UHFFFAOYSA-N
XLogP4.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132744362
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125074818
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132682021
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132679613
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132679608
(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100563108
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132687349
2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132686193
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125050585
2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132686964
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132623983
2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132681744

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide (CID 132684937) is 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is ZJMZQDICEZBFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O4S/c1-18-4-12-23(13-5-18)31(36(34,35)24-14-10-22(28)11-15-24)17-25(32)30(19(2)26(33)29-3)16-20-6-8-21(27)9-7-20/h4-15,19H,16-17H2,1-3H3,(H,29,33).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 532.04 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132684937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).