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

C24H31F2N3O4S — CID 132946178

IUPAC2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)C(C)C(=O)NCC(C)C
InChIInChI=1S/C24H31F2N3O4S/c1-16(2)13-27-24(31)18(4)28(14-19-9-7-6-8-17(19)3)23(30)15-29(34(5,32)33)20-10-11-21(25)22(26)12-20/h6-12,16,18H,13-15H2,1-5H3,(H,27,31)
InChIKeyICUXNDVCUWYRAI-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.23
Rot. Bonds10

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

2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132946178) has the molecular formula C24H31F2N3O4S and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132946178
Molecular FormulaC24H31F2N3O4S
Molecular Weight495.59 g/mol
Exact Mass495.20
IUPAC Name2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)C(C)C(=O)NCC(C)C
InChIInChI=1S/C24H31F2N3O4S/c1-16(2)13-27-24(31)18(4)28(14-19-9-7-6-8-17(19)3)23(30)15-29(34(5,32)33)20-10-11-21(25)22(26)12-20/h6-12,16,18H,13-15H2,1-5H3,(H,27,31)
InChIKeyICUXNDVCUWYRAI-UHFFFAOYSA-N
XLogP3.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100652177
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132945629
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232723
(2R)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125066529
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132733086
(2R)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125073214
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132726363
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068984
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132732634
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100720970
(2R)-N-butyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562420
(2R)-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072251

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132946178) is 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)C(C)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)propanamide?
The InChIKey is ICUXNDVCUWYRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O4S/c1-16(2)13-27-24(31)18(4)28(14-19-9-7-6-8-17(19)3)23(30)15-29(34(5,32)33)20-10-11-21(25)22(26)12-20/h6-12,16,18H,13-15H2,1-5H3,(H,27,31).
What are the key properties of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 495.59 g/mol, XLogP of 3.23, 10 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)propanamide is sourced from PubChem (CID 132946178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).