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

C23H29F2N3O5S — CID 132679591

IUPAC2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)C(C)C(=O)NC(C)C)c1
InChIInChI=1S/C23H29F2N3O5S/c1-15(2)26-23(30)16(3)27(13-17-7-6-8-19(11-17)33-4)22(29)14-28(34(5,31)32)18-9-10-20(24)21(25)12-18/h6-12,15-16H,13-14H2,1-5H3,(H,26,30)
InChIKeyDHKVDABYTSJPDV-UHFFFAOYSA-N
MW497.56 g/mol
LogP2.68
Rot. Bonds10

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

2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132679591) has the molecular formula C23H29F2N3O5S and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID132679591
Molecular FormulaC23H29F2N3O5S
Molecular Weight497.56 g/mol
Exact Mass497.18
IUPAC Name2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)C(C)C(=O)NC(C)C)c1
InChIInChI=1S/C23H29F2N3O5S/c1-15(2)26-23(30)16(3)27(13-17-7-6-8-19(11-17)33-4)22(29)14-28(34(5,31)32)18-9-10-20(24)21(25)12-18/h6-12,15-16H,13-14H2,1-5H3,(H,26,30)
InChIKeyDHKVDABYTSJPDV-UHFFFAOYSA-N
XLogP2.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125088742
(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100712599
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132677258
(2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100644177
2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132944156
(2S)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100712767
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132732986
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100680899
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125093932
2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132678295
2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132676394
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065227

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132679591) is 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1cccc(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-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is DHKVDABYTSJPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O5S/c1-15(2)26-23(30)16(3)27(13-17-7-6-8-19(11-17)33-4)22(29)14-28(34(5,31)32)18-9-10-20(24)21(25)12-18/h6-12,15-16H,13-14H2,1-5H3,(H,26,30).
What are the key properties of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 497.56 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132679591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).