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

C23H29F2N3O4S — CID 132677258

IUPAC2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)C(C)C(=O)NC(C)C)c1
InChIInChI=1S/C23H29F2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-8-6-7-16(3)11-18)22(29)14-28(33(5,31)32)19-9-10-20(24)21(25)12-19/h6-12,15,17H,13-14H2,1-5H3,(H,26,30)
InChIKeyUIPLRGSAWCQMOK-UHFFFAOYSA-N
MW481.57 g/mol
LogP2.98
Rot. Bonds9

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

2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132677258) has the molecular formula C23H29F2N3O4S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID132677258
Molecular FormulaC23H29F2N3O4S
Molecular Weight481.57 g/mol
Exact Mass481.18
IUPAC Name2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)C(C)C(=O)NC(C)C)c1
InChIInChI=1S/C23H29F2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-8-6-7-16(3)11-18)22(29)14-28(33(5,31)32)19-9-10-20(24)21(25)12-19/h6-12,15,17H,13-14H2,1-5H3,(H,26,30)
InChIKeyUIPLRGSAWCQMOK-UHFFFAOYSA-N
XLogP2.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100659186
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132677029
(2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100644177
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133196000
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132679591
(2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100658694
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100680899
(2R)-2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125051560
(2S)-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100652177
(2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125054566
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680349
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132678249

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132677258) is 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)C(C)C(=O)NC(C)C)c1.
What is the InChIKey of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is UIPLRGSAWCQMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-8-6-7-16(3)11-18)22(29)14-28(33(5,31)32)19-9-10-20(24)21(25)12-19/h6-12,15,17H,13-14H2,1-5H3,(H,26,30).
What are the key properties of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 481.57 g/mol, XLogP of 2.98, 9 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]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132677258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).