2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

C25H33Cl2N3O5S — CID 132740575

IUPAC2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O5S/c1-6-23(25(32)28-14-17(2)3)29(15-20-21(26)8-7-9-22(20)27)24(31)16-30(36(5,33)34)18-10-12-19(35-4)13-11-18/h7-13,17,23H,6,14-16H2,1-5H3,(H,28,32)
InChIKeyFIJHISJFHJKSEB-UHFFFAOYSA-N
MW558.53 g/mol
LogP4.35
Rot. Bonds12

About 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132740575) has the molecular formula C25H33Cl2N3O5S and a molecular weight of 558.53 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132740575
Molecular FormulaC25H33Cl2N3O5S
Molecular Weight558.53 g/mol
Exact Mass557.15
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O5S/c1-6-23(25(32)28-14-17(2)3)29(15-20-21(26)8-7-9-22(20)27)24(31)16-30(36(5,33)34)18-10-12-19(35-4)13-11-18/h7-13,17,23H,6,14-16H2,1-5H3,(H,28,32)
InChIKeyFIJHISJFHJKSEB-UHFFFAOYSA-N
XLogP4.35
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132732189
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132744822
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132726453
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125099663
2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132755454
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132747243
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125082229
2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132753514
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125066785
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132751657
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125067351
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125097072

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132740575) is 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is FIJHISJFHJKSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O5S/c1-6-23(25(32)28-14-17(2)3)29(15-20-21(26)8-7-9-22(20)27)24(31)16-30(36(5,33)34)18-10-12-19(35-4)13-11-18/h7-13,17,23H,6,14-16H2,1-5H3,(H,28,32).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 558.53 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132740575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).