2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide

C25H34BrN3O4S — CID 132739124

IUPAC2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O4S/c1-6-19(4)27-25(31)22(7-2)28(16-20-12-10-11-18(3)15-20)24(30)17-29(34(5,32)33)23-14-9-8-13-21(23)26/h8-15,19,22H,6-7,16-17H2,1-5H3,(H,27,31)
InChIKeyPVPSIHBILZCHKT-UHFFFAOYSA-N
MW552.54 g/mol
LogP4.25
Rot. Bonds11

About 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide

2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132739124) has the molecular formula C25H34BrN3O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
PubChem CID132739124
Molecular FormulaC25H34BrN3O4S
Molecular Weight552.54 g/mol
Exact Mass551.15
IUPAC Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O4S/c1-6-19(4)27-25(31)22(7-2)28(16-20-12-10-11-18(3)15-20)24(30)17-29(34(5,32)33)23-14-9-8-13-21(23)26/h8-15,19,22H,6-7,16-17H2,1-5H3,(H,27,31)
InChIKeyPVPSIHBILZCHKT-UHFFFAOYSA-N
XLogP4.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
CID 125096534
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
CID 100670857
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100671554
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100669951
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125082337
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100669981
2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132677881
2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132680162
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125087947
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 125090794
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132742879
N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132944994

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?
The IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide (CID 132739124) is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?
The InChIKey is PVPSIHBILZCHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN3O4S/c1-6-19(4)27-25(31)22(7-2)28(16-20-12-10-11-18(3)15-20)24(30)17-29(34(5,32)33)23-14-9-8-13-21(23)26/h8-15,19,22H,6-7,16-17H2,1-5H3,(H,27,31).
What are the key properties of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 552.54 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132739124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).