2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C29H34FN3O4S — CID 132735956

IUPAC2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)C(C)C(=O)NCC(C)C
InChIInChI=1S/C29H34FN3O4S/c1-21(2)18-31-29(35)23(4)32(19-24-11-9-8-10-22(24)3)28(34)20-33(26-12-6-5-7-13-26)38(36,37)27-16-14-25(30)15-17-27/h5-17,21,23H,18-20H2,1-4H3,(H,31,35)
InChIKeyGXCUMMAVCRGBJA-UHFFFAOYSA-N
MW539.67 g/mol
LogP4.52
Rot. Bonds11

About 2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132735956) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is 2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132735956
Molecular FormulaC29H34FN3O4S
Molecular Weight539.67 g/mol
Exact Mass539.23
IUPAC Name2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)C(C)C(=O)NCC(C)C
InChIInChI=1S/C29H34FN3O4S/c1-21(2)18-31-29(35)23(4)32(19-24-11-9-8-10-22(24)3)28(34)20-33(26-12-6-5-7-13-26)38(36,37)27-16-14-25(30)15-17-27/h5-17,21,23H,18-20H2,1-4H3,(H,31,35)
InChIKeyGXCUMMAVCRGBJA-UHFFFAOYSA-N
XLogP4.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132739320
2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232711
2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132736954
(2R)-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125077240
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132741536
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100649183
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082191
2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132681732
2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132686251
2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132755045
N-ethyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132686444
(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068026

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132735956) is 2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)C(C)C(=O)NCC(C)C.
What is the InChIKey of 2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is GXCUMMAVCRGBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-21(2)18-31-29(35)23(4)32(19-24-11-9-8-10-22(24)3)28(34)20-33(26-12-6-5-7-13-26)38(36,37)27-16-14-25(30)15-17-27/h5-17,21,23H,18-20H2,1-4H3,(H,31,35).
What are the key properties of 2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 539.67 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132735956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).