N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide

C27H37Cl2N3O4S — CID 132743747

IUPACN-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O4S/c1-18(25(34)30-27(5,6)7)31(16-19-9-12-21(28)15-23(19)29)24(33)17-32(37(8,35)36)22-13-10-20(11-14-22)26(2,3)4/h9-15,18H,16-17H2,1-8H3,(H,30,34)
InChIKeyRLSHZADAAJOVNR-UHFFFAOYSA-N
MW570.58 g/mol
LogP5.39
Rot. Bonds8

About N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide

N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide (PubChem CID 132743747) has the molecular formula C27H37Cl2N3O4S and a molecular weight of 570.58 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
PubChem CID132743747
Molecular FormulaC27H37Cl2N3O4S
Molecular Weight570.58 g/mol
Exact Mass569.19
IUPAC NameN-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O4S/c1-18(25(34)30-27(5,6)7)31(16-19-9-12-21(28)15-23(19)29)24(33)17-32(37(8,35)36)22-13-10-20(11-14-22)26(2,3)4/h9-15,18H,16-17H2,1-8H3,(H,30,34)
InChIKeyRLSHZADAAJOVNR-UHFFFAOYSA-N
XLogP5.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132734204
N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132747018
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132736791
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125051944
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125049556
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132754811
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 132743758
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125062049
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100693429
2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132682188
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125062305
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132678510

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide (CID 132743747) is N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide?
The InChIKey is RLSHZADAAJOVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N3O4S/c1-18(25(34)30-27(5,6)7)31(16-19-9-12-21(28)15-23(19)29)24(33)17-32(37(8,35)36)22-13-10-20(11-14-22)26(2,3)4/h9-15,18H,16-17H2,1-8H3,(H,30,34).
What are the key properties of N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide?
N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide has a molecular weight of 570.58 g/mol, XLogP of 5.39, 8 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-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 132743747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).