N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide

C24H31Cl2N3O4S — CID 132733265

IUPACN-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-6-20(23(31)27-24(2,3)4)28(15-17-11-7-8-12-18(17)25)22(30)16-29(34(5,32)33)21-14-10-9-13-19(21)26/h7-14,20H,6,15-16H2,1-5H3,(H,27,31)
InChIKeyZVNKKEQVAQDZIG-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.48
Rot. Bonds9

About N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide

N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide (PubChem CID 132733265) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
PubChem CID132733265
Molecular FormulaC24H31Cl2N3O4S
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC NameN-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-6-20(23(31)27-24(2,3)4)28(15-17-11-7-8-12-18(17)25)22(30)16-29(34(5,32)33)21-14-10-9-13-19(21)26/h7-14,20H,6,15-16H2,1-5H3,(H,27,31)
InChIKeyZVNKKEQVAQDZIG-UHFFFAOYSA-N
XLogP4.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132636880
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132625692
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147941
2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691055
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132735561
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147943
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132685124
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
CID 125075518
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100566718
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125089242
N-tert-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132731741
N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193973

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide (CID 132733265) is N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide?
The InChIKey is ZVNKKEQVAQDZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-6-20(23(31)27-24(2,3)4)28(15-17-11-7-8-12-18(17)25)22(30)16-29(34(5,32)33)21-14-10-9-13-19(21)26/h7-14,20H,6,15-16H2,1-5H3,(H,27,31).
What are the key properties of N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide?
N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide has a molecular weight of 528.50 g/mol, XLogP of 4.48, 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-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132733265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).