2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C30H35F2N3O4S — CID 133232723

IUPAC2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)C(Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C30H35F2N3O4S/c1-21(2)18-33-30(37)28(16-23-11-6-5-7-12-23)34(19-24-13-9-8-10-22(24)3)29(36)20-35(40(4,38)39)25-14-15-26(31)27(32)17-25/h5-15,17,21,28H,16,18-20H2,1-4H3,(H,33,37)
InChIKeyFAULACUXOFDJID-UHFFFAOYSA-N
MW571.69 g/mol
LogP4.45
Rot. Bonds12

About 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133232723) has the molecular formula C30H35F2N3O4S and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133232723
Molecular FormulaC30H35F2N3O4S
Molecular Weight571.69 g/mol
Exact Mass571.23
IUPAC Name2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)C(Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C30H35F2N3O4S/c1-21(2)18-33-30(37)28(16-23-11-6-5-7-12-23)34(19-24-13-9-8-10-22(24)3)29(36)20-35(40(4,38)39)25-14-15-26(31)27(32)17-25/h5-15,17,21,28H,16,18-20H2,1-4H3,(H,33,37)
InChIKeyFAULACUXOFDJID-UHFFFAOYSA-N
XLogP4.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625783
(2R)-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072251
(2R)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125084962
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132946178
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125105420
(2S)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744038
(2R)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125079640
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125087023
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744252
(2S)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100743752
2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232651
2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132946183

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133232723) is 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)C(Cc1ccccc1)C(=O)NCC(C)C.
What is the InChIKey of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is FAULACUXOFDJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O4S/c1-21(2)18-33-30(37)28(16-23-11-6-5-7-12-23)34(19-24-13-9-8-10-22(24)3)29(36)20-35(40(4,38)39)25-14-15-26(31)27(32)17-25/h5-15,17,21,28H,16,18-20H2,1-4H3,(H,33,37).
What are the key properties of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 571.69 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133232723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).