N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C24H31Cl2N3O4S — CID 132733267

IUPACN-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-17(23(31)27-24(2,3)4)28(14-13-18-9-7-6-8-10-18)22(30)16-29(34(5,32)33)19-11-12-20(25)21(26)15-19/h6-12,15,17H,13-14,16H2,1-5H3,(H,27,31)
InChIKeyAUAWQOVIIXVSCJ-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.13
Rot. Bonds9

About N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132733267) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132733267
Molecular FormulaC24H31Cl2N3O4S
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC NameN-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-17(23(31)27-24(2,3)4)28(14-13-18-9-7-6-8-10-18)22(30)16-29(34(5,32)33)19-11-12-20(25)21(26)15-19/h6-12,15,17H,13-14,16H2,1-5H3,(H,27,31)
InChIKeyAUAWQOVIIXVSCJ-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132727869
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125050855
N-tert-butyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132741335
N-tert-butyl-2-[[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132725881
(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532704
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125086842
N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide
CID 132741138
N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132746355
N-tert-butyl-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132622968
N-tert-butyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132724388
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125069512
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132679671

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 132733267) is N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is CC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is AUAWQOVIIXVSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-17(23(31)27-24(2,3)4)28(14-13-18-9-7-6-8-10-18)22(30)16-29(34(5,32)33)19-11-12-20(25)21(26)15-19/h6-12,15,17H,13-14,16H2,1-5H3,(H,27,31).
What are the key properties of N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 528.50 g/mol, XLogP of 4.13, 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-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132733267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).