N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide

C26H36ClN3O4S — CID 132731741

IUPACN-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-6-23(25(32)28-26(2,3)4)29(19-20-13-10-11-16-22(20)27)24(31)17-12-18-30(35(5,33)34)21-14-8-7-9-15-21/h7-11,13-16,23H,6,12,17-19H2,1-5H3,(H,28,32)
InChIKeyUWCWDMSRNJPURY-UHFFFAOYSA-N
MW522.11 g/mol
LogP4.61
Rot. Bonds11

About N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide

N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 132731741) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID132731741
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-6-23(25(32)28-26(2,3)4)29(19-20-13-10-11-16-22(20)27)24(31)17-12-18-30(35(5,33)34)21-14-8-7-9-15-21/h7-11,13-16,23H,6,12,17-19H2,1-5H3,(H,28,32)
InChIKeyUWCWDMSRNJPURY-UHFFFAOYSA-N
XLogP4.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.11
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132740287
N-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132731705
N-tert-butyl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132633926
N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]butanamide
CID 132743755
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686790
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100568501
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100569677
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132633209
N-tert-butyl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132734074
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132736679
2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686786
N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 132733265

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 132731741) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is UWCWDMSRNJPURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-6-23(25(32)28-26(2,3)4)29(19-20-13-10-11-16-22(20)27)24(31)17-12-18-30(35(5,33)34)21-14-8-7-9-15-21/h7-11,13-16,23H,6,12,17-19H2,1-5H3,(H,28,32).
What are the key properties of N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 522.11 g/mol, XLogP of 4.61, 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-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 132731741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).