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

C27H29Cl2N3O4S — CID 132629016

IUPAC2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H29Cl2N3O4S/c1-19-9-7-8-12-21(19)17-31(25(27(34)30-2)15-20-10-5-4-6-11-20)26(33)18-32(37(3,35)36)22-13-14-23(28)24(29)16-22/h4-14,16,25H,15,17-18H2,1-3H3,(H,30,34)
InChIKeyCNHCUJJLOCTZLQ-UHFFFAOYSA-N
MW562.52 g/mol
LogP4.45
Rot. Bonds10

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

2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132629016) has the molecular formula C27H29Cl2N3O4S and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132629016
Molecular FormulaC27H29Cl2N3O4S
Molecular Weight562.52 g/mol
Exact Mass561.13
IUPAC Name2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H29Cl2N3O4S/c1-19-9-7-8-12-21(19)17-31(25(27(34)30-2)15-20-10-5-4-6-11-20)26(33)18-32(37(3,35)36)22-13-14-23(28)24(29)16-22/h4-14,16,25H,15,17-18H2,1-3H3,(H,30,34)
InChIKeyCNHCUJJLOCTZLQ-UHFFFAOYSA-N
XLogP4.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100659724
(2S)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100668466
(2R)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100668732
(2R)-N-methyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100670574
(2R)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100694435
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132630651
(2S)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100668687
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100668493
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132626926
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132626284
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642007
(2S)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100669048

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132629016) is 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is CNHCUJJLOCTZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4S/c1-19-9-7-8-12-21(19)17-31(25(27(34)30-2)15-20-10-5-4-6-11-20)26(33)18-32(37(3,35)36)22-13-14-23(28)24(29)16-22/h4-14,16,25H,15,17-18H2,1-3H3,(H,30,34).
What are the key properties of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 562.52 g/mol, XLogP of 4.45, 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-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132629016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).