2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide

C27H30BrN3O5S — CID 132633394

IUPAC2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C27H30BrN3O5S/c1-20(27(33)29-2)30(17-21-9-11-23(28)12-10-21)26(32)18-31(37(3,34)35)24-13-15-25(16-14-24)36-19-22-7-5-4-6-8-22/h4-16,20H,17-19H2,1-3H3,(H,29,33)
InChIKeyVKLGBBYZKKYIKP-UHFFFAOYSA-N
MW588.52 g/mol
LogP3.96
Rot. Bonds11

About 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide

2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132633394) has the molecular formula C27H30BrN3O5S and a molecular weight of 588.52 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132633394
Molecular FormulaC27H30BrN3O5S
Molecular Weight588.52 g/mol
Exact Mass587.11
IUPAC Name2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C27H30BrN3O5S/c1-20(27(33)29-2)30(17-21-9-11-23(28)12-10-21)26(32)18-31(37(3,34)35)24-13-15-25(16-14-24)36-19-22-7-5-4-6-8-22/h4-16,20H,17-19H2,1-3H3,(H,29,33)
InChIKeyVKLGBBYZKKYIKP-UHFFFAOYSA-N
XLogP3.96
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100651197
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100640798
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211771
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100649068
2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132674229
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132685644
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132683466
(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100563625
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100648912
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100638099
2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132638404
(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100728414

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide (CID 132633394) is 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is VKLGBBYZKKYIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O5S/c1-20(27(33)29-2)30(17-21-9-11-23(28)12-10-21)26(32)18-31(37(3,34)35)24-13-15-25(16-14-24)36-19-22-7-5-4-6-8-22/h4-16,20H,17-19H2,1-3H3,(H,29,33).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide?
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 588.52 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132633394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).