N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide

C26H36ClN3O4S — CID 132731747

IUPACN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-8-23(25(32)28-26(4,5)6)29(16-20-10-12-21(27)13-11-20)24(31)17-30(35(7,33)34)22-14-9-18(2)19(3)15-22/h9-15,23H,8,16-17H2,1-7H3,(H,28,32)
InChIKeyFIVNORLBAPVGRM-UHFFFAOYSA-N
MW522.11 g/mol
LogP4.44
Rot. Bonds9

About N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132731747) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID132731747
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-8-23(25(32)28-26(4,5)6)29(16-20-10-12-21(27)13-11-20)24(31)17-30(35(7,33)34)22-14-9-18(2)19(3)15-22/h9-15,23H,8,16-17H2,1-7H3,(H,28,32)
InChIKeyFIVNORLBAPVGRM-UHFFFAOYSA-N
XLogP4.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.11
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132727142
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132749872
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125067927
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132735565
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132744216
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133262707
N-tert-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132619650
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132627536
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573052
N-tert-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132629103
N-tert-butyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132622045
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132750851

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132731747) is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is FIVNORLBAPVGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-8-23(25(32)28-26(4,5)6)29(16-20-10-12-21(27)13-11-20)24(31)17-30(35(7,33)34)22-14-9-18(2)19(3)15-22/h9-15,23H,8,16-17H2,1-7H3,(H,28,32).
What are the key properties of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 522.11 g/mol, XLogP of 4.44, 9 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-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132731747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).