N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide

About N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide (PubChem CID 133206871) has the molecular formula C32H38Cl3N3O4S and a molecular weight of 667.10 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

Compound Name	N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
PubChem CID	133206871
Molecular Formula	C32H38Cl3N3O4S
Molecular Weight	667.10 g/mol
Exact Mass	665.16
IUPAC Name	N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
SMILES	CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChI	InChI=1S/C32H38Cl3N3O4S/c1-4-5-17-36-32(40)30(19-24-10-7-6-8-11-24)37(22-25-14-16-26(33)20-28(25)35)31(39)12-9-18-38(43(3,41)42)29-21-27(34)15-13-23(29)2/h6-8,10-11,13-16,20-21,30H,4-5,9,12,17-19,22H2,1-3H3,(H,36,40)
InChIKey	JGNPIZQROCLRCT-UHFFFAOYSA-N
XLogP	7.06
TPSA	86.79 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	15
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.10
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

The IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide (CID 133206871) is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide.

What is the SMILES notation for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

The canonical SMILES for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O.

What is the InChIKey of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

The InChIKey is JGNPIZQROCLRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl3N3O4S/c1-4-5-17-36-32(40)30(19-24-10-7-6-8-11-24)37(22-25-14-16-26(33)20-28(25)35)31(39)12-9-18-38(43(3,41)42)29-21-27(34)15-13-23(29)2/h6-8,10-11,13-16,20-21,30H,4-5,9,12,17-19,22H2,1-3H3,(H,36,40).

What are the key properties of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide?

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide has a molecular weight of 667.10 g/mol, XLogP of 7.06, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 133206871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).