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

C23H29BrIN3O4S — CID 133145945

IUPAC2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C23H29BrIN3O4S/c1-16(22(30)26-23(2,3)4)27(14-17-7-6-8-18(24)13-17)21(29)15-28(33(5,31)32)20-11-9-19(25)10-12-20/h6-13,16H,14-15H2,1-5H3,(H,26,30)
InChIKeyDYCKVFWUWPOBAD-UHFFFAOYSA-N
MW650.38 g/mol
LogP4.15
Rot. Bonds8

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

2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133145945) has the molecular formula C23H29BrIN3O4S and a molecular weight of 650.38 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
PubChem CID133145945
Molecular FormulaC23H29BrIN3O4S
Molecular Weight650.38 g/mol
Exact Mass649.01
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C23H29BrIN3O4S/c1-16(22(30)26-23(2,3)4)27(14-17-7-6-8-18(24)13-17)21(29)15-28(33(5,31)32)20-11-9-19(25)10-12-20/h6-13,16H,14-15H2,1-5H3,(H,26,30)
InChIKeyDYCKVFWUWPOBAD-UHFFFAOYSA-N
XLogP4.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145881
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145897
(2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125104885
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132735759
N-tert-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133153794
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125110555
(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100520175
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125069561
(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125084795
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125111118
(2S)-2-[(3-bromophenyl)methyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125109963
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125110406

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 133145945) is 2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is DYCKVFWUWPOBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrIN3O4S/c1-16(22(30)26-23(2,3)4)27(14-17-7-6-8-18(24)13-17)21(29)15-28(33(5,31)32)20-11-9-19(25)10-12-20/h6-13,16H,14-15H2,1-5H3,(H,26,30).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 650.38 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133145945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).