2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide

C23H29Br2N3O4S — CID 133145897

IUPAC2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C23H29Br2N3O4S/c1-16(22(30)26-23(2,3)4)27(14-17-8-6-9-18(24)12-17)21(29)15-28(33(5,31)32)20-11-7-10-19(25)13-20/h6-13,16H,14-15H2,1-5H3,(H,26,30)
InChIKeyUKFPMWZCSACPTC-UHFFFAOYSA-N
MW603.38 g/mol
LogP4.31
Rot. Bonds8

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

2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 133145897) has the molecular formula C23H29Br2N3O4S and a molecular weight of 603.38 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID133145897
Molecular FormulaC23H29Br2N3O4S
Molecular Weight603.38 g/mol
Exact Mass601.02
IUPAC Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C23H29Br2N3O4S/c1-16(22(30)26-23(2,3)4)27(14-17-8-6-9-18(24)12-17)21(29)15-28(33(5,31)32)20-11-7-10-19(25)13-20/h6-13,16H,14-15H2,1-5H3,(H,26,30)
InChIKeyUKFPMWZCSACPTC-UHFFFAOYSA-N
XLogP4.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.38
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132735759
(2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125104885
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145881
2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145945
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125101907
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 133146057
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100637863
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide
CID 132984596
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125111118
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132683779
2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145910
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125110555

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide (CID 133145897) is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is UKFPMWZCSACPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Br2N3O4S/c1-16(22(30)26-23(2,3)4)27(14-17-8-6-9-18(24)12-17)21(29)15-28(33(5,31)32)20-11-7-10-19(25)13-20/h6-13,16H,14-15H2,1-5H3,(H,26,30).
What are the key properties of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 603.38 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133145897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).