2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

C26H35Cl2N3O4S — CID 132740106

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O4S/c1-7-23(26(33)29-14-17(2)3)30(15-20-11-12-21(27)22(28)13-20)24(32)16-31(36(6,34)35)25-18(4)9-8-10-19(25)5/h8-13,17,23H,7,14-16H2,1-6H3,(H,29,33)
InChIKeyDRAKSSQXFKDASQ-UHFFFAOYSA-N
MW556.56 g/mol
LogP4.96
Rot. Bonds11

About 2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132740106) has the molecular formula C26H35Cl2N3O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132740106
Molecular FormulaC26H35Cl2N3O4S
Molecular Weight556.56 g/mol
Exact Mass555.17
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O4S/c1-7-23(26(33)29-14-17(2)3)30(15-20-11-12-21(27)22(28)13-20)24(32)16-31(36(6,34)35)25-18(4)9-8-10-19(25)5/h8-13,17,23H,7,14-16H2,1-6H3,(H,29,33)
InChIKeyDRAKSSQXFKDASQ-UHFFFAOYSA-N
XLogP4.96
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132749524
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692405
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132736807
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132736512
2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132675827
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132756365
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132756382
(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559728
2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132755555
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100728742
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132740262
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125085076

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132740106) is 2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is DRAKSSQXFKDASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O4S/c1-7-23(26(33)29-14-17(2)3)30(15-20-11-12-21(27)22(28)13-20)24(32)16-31(36(6,34)35)25-18(4)9-8-10-19(25)5/h8-13,17,23H,7,14-16H2,1-6H3,(H,29,33).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 556.56 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132740106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).