2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

C23H28BrClFN3O4S — CID 133146291

IUPAC2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H28BrClFN3O4S/c1-15(22(31)27-23(2,3)4)28(13-16-6-8-17(24)9-7-16)21(30)14-29(34(5,32)33)18-10-11-20(26)19(25)12-18/h6-12,15H,13-14H2,1-5H3,(H,27,31)
InChIKeyHRZSOMZWZQPPPT-UHFFFAOYSA-N
MW576.92 g/mol
LogP4.34
Rot. Bonds8

About 2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133146291) has the molecular formula C23H28BrClFN3O4S and a molecular weight of 576.92 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
PubChem CID133146291
Molecular FormulaC23H28BrClFN3O4S
Molecular Weight576.92 g/mol
Exact Mass575.07
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H28BrClFN3O4S/c1-15(22(31)27-23(2,3)4)28(13-16-6-8-17(24)9-7-16)21(30)14-29(34(5,32)33)18-10-11-20(26)19(25)12-18/h6-12,15H,13-14H2,1-5H3,(H,27,31)
InChIKeyHRZSOMZWZQPPPT-UHFFFAOYSA-N
XLogP4.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.92
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125110700
N-tert-butyl-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132733000
N-tert-butyl-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132742576
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125110406
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132682718
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125086842
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100666732
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125107590
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]propanamide
CID 132735574
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132732143
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132738576
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100648912

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 133146291) is 2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is HRZSOMZWZQPPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClFN3O4S/c1-15(22(31)27-23(2,3)4)28(13-16-6-8-17(24)9-7-16)21(30)14-29(34(5,32)33)18-10-11-20(26)19(25)12-18/h6-12,15H,13-14H2,1-5H3,(H,27,31).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 576.92 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133146291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).