2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide

C29H34BrN3O5S — CID 132638404

IUPAC2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H34BrN3O5S/c1-4-17-31-29(35)22(2)32(19-24-11-8-12-25(30)18-24)28(34)20-33(39(3,36)37)26-13-15-27(16-14-26)38-21-23-9-6-5-7-10-23/h5-16,18,22H,4,17,19-21H2,1-3H3,(H,31,35)
InChIKeyMFSDVTJSLMAGMN-UHFFFAOYSA-N
MW616.58 g/mol
LogP4.74
Rot. Bonds13

About 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide

2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132638404) has the molecular formula C29H34BrN3O5S and a molecular weight of 616.58 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
PubChem CID132638404
Molecular FormulaC29H34BrN3O5S
Molecular Weight616.58 g/mol
Exact Mass615.14
IUPAC Name2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H34BrN3O5S/c1-4-17-31-29(35)22(2)32(19-24-11-8-12-25(30)18-24)28(34)20-33(39(3,36)37)26-13-15-27(16-14-26)38-21-23-9-6-5-7-10-23/h5-16,18,22H,4,17,19-21H2,1-3H3,(H,31,35)
InChIKeyMFSDVTJSLMAGMN-UHFFFAOYSA-N
XLogP4.74
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100728414
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100640798
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132685644
2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206173
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 100507162
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylpropanamide
CID 100568141
2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132695821
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132683466
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100638099
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211771
(2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100651197
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132633394

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide (CID 132638404) is 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is MFSDVTJSLMAGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O5S/c1-4-17-31-29(35)22(2)32(19-24-11-8-12-25(30)18-24)28(34)20-33(39(3,36)37)26-13-15-27(16-14-26)38-21-23-9-6-5-7-10-23/h5-16,18,22H,4,17,19-21H2,1-3H3,(H,31,35).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide?
2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 616.58 g/mol, XLogP of 4.74, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132638404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).