N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide

C26H34Cl3N3O4S — CID 132633926

IUPACN-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C26H34Cl3N3O4S/c1-6-23(25(34)30-26(2,3)4)31(17-20-21(28)9-7-10-22(20)29)24(33)11-8-16-32(37(5,35)36)19-14-12-18(27)13-15-19/h7,9-10,12-15,23H,6,8,11,16-17H2,1-5H3,(H,30,34)
InChIKeyDVKORZIBWHKFRL-UHFFFAOYSA-N
MW591.00 g/mol
LogP5.92
Rot. Bonds11

About N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide

N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide (PubChem CID 132633926) has the molecular formula C26H34Cl3N3O4S and a molecular weight of 591.00 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
PubChem CID132633926
Molecular FormulaC26H34Cl3N3O4S
Molecular Weight591.00 g/mol
Exact Mass589.13
IUPAC NameN-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C26H34Cl3N3O4S/c1-6-23(25(34)30-26(2,3)4)31(17-20-21(28)9-7-10-22(20)29)24(33)11-8-16-32(37(5,35)36)19-14-12-18(27)13-15-19/h7,9-10,12-15,23H,6,8,11,16-17H2,1-5H3,(H,30,34)
InChIKeyDVKORZIBWHKFRL-UHFFFAOYSA-N
XLogP5.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.00
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132633209
N-tert-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132629103
N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132731741
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132740287
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132736679
(2R)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 125067194
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132625694
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132747640
(2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100603252
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125057410
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125092605
N-tert-butyl-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132738487

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide (CID 132633926) is N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is DVKORZIBWHKFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl3N3O4S/c1-6-23(25(34)30-26(2,3)4)31(17-20-21(28)9-7-10-22(20)29)24(33)11-8-16-32(37(5,35)36)19-14-12-18(27)13-15-19/h7,9-10,12-15,23H,6,8,11,16-17H2,1-5H3,(H,30,34).
What are the key properties of N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide?
N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 591.00 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132633926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).