N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide

C25H33Cl2N3O4S — CID 132736679

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-18(24(32)28-25(2,3)4)29(17-20-21(26)13-9-14-22(20)27)23(31)15-10-16-30(35(5,33)34)19-11-7-6-8-12-19/h6-9,11-14,18H,10,15-17H2,1-5H3,(H,28,32)
InChIKeyUWSRDMMMYGTYHF-UHFFFAOYSA-N
MW542.53 g/mol
LogP4.87
Rot. Bonds10

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide (PubChem CID 132736679) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
PubChem CID132736679
Molecular FormulaC25H33Cl2N3O4S
Molecular Weight542.53 g/mol
Exact Mass541.16
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-18(24(32)28-25(2,3)4)29(17-20-21(26)13-9-14-22(20)27)23(31)15-10-16-30(35(5,33)34)19-11-7-6-8-12-19/h6-9,11-14,18H,10,15-17H2,1-5H3,(H,28,32)
InChIKeyUWSRDMMMYGTYHF-UHFFFAOYSA-N
XLogP4.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132747640
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132736669
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125053454
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 125072695
N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 132727800
N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132633926
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132985684
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132984603
N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100709090
N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132731741
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 125055382
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132633209

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide (CID 132736679) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide is CC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The InChIKey is UWSRDMMMYGTYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-18(24(32)28-25(2,3)4)29(17-20-21(26)13-9-14-22(20)27)23(31)15-10-16-30(35(5,33)34)19-11-7-6-8-12-19/h6-9,11-14,18H,10,15-17H2,1-5H3,(H,28,32).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide has a molecular weight of 542.53 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132736679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).