2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide

C26H35Cl2N3O5S — CID 132744089

IUPAC2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O5S/c1-6-24(26(33)29-18(2)3)30(17-19-9-10-20(27)16-23(19)28)25(32)8-7-15-31(37(5,34)35)21-11-13-22(36-4)14-12-21/h9-14,16,18,24H,6-8,15,17H2,1-5H3,(H,29,33)
InChIKeyXYNMFWVHHGDHAS-UHFFFAOYSA-N
MW572.56 g/mol
LogP4.88
Rot. Bonds13

About 2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide

2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132744089) has the molecular formula C26H35Cl2N3O5S and a molecular weight of 572.56 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
PubChem CID132744089
Molecular FormulaC26H35Cl2N3O5S
Molecular Weight572.56 g/mol
Exact Mass571.17
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O5S/c1-6-24(26(33)29-18(2)3)30(17-19-9-10-20(27)16-23(19)28)25(32)8-7-15-31(37(5,34)35)21-11-13-22(36-4)14-12-21/h9-14,16,18,24H,6-8,15,17H2,1-5H3,(H,29,33)
InChIKeyXYNMFWVHHGDHAS-UHFFFAOYSA-N
XLogP4.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132687173
2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132744088
2-[(2,4-dichlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132745196
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 125076525
N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132684803
2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132734443
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132637900
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125054619
2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132747599
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132733923
(2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 100733319
N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100696955

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (CID 132744089) is 2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is XYNMFWVHHGDHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O5S/c1-6-24(26(33)29-18(2)3)30(17-19-9-10-20(27)16-23(19)28)25(32)8-7-15-31(37(5,34)35)21-11-13-22(36-4)14-12-21/h9-14,16,18,24H,6-8,15,17H2,1-5H3,(H,29,33).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 572.56 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132744089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).