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

C30H36BrN3O5S — CID 133211771

IUPAC2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C30H36BrN3O5S/c1-22(2)18-32-30(36)23(3)33(19-24-10-12-26(31)13-11-24)29(35)20-34(40(4,37)38)27-14-16-28(17-15-27)39-21-25-8-6-5-7-9-25/h5-17,22-23H,18-21H2,1-4H3,(H,32,36)
InChIKeyXZOQFNPRRDKWKO-UHFFFAOYSA-N
MW630.61 g/mol
LogP4.98
Rot. Bonds13

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

2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133211771) has the molecular formula C30H36BrN3O5S and a molecular weight of 630.61 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID133211771
Molecular FormulaC30H36BrN3O5S
Molecular Weight630.61 g/mol
Exact Mass629.16
IUPAC Name2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C30H36BrN3O5S/c1-22(2)18-32-30(36)23(3)33(19-24-10-12-26(31)13-11-24)29(35)20-34(40(4,37)38)27-14-16-28(17-15-27)39-21-25-8-6-5-7-9-25/h5-17,22-23H,18-21H2,1-4H3,(H,32,36)
InChIKeyXZOQFNPRRDKWKO-UHFFFAOYSA-N
XLogP4.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.61
LogP ≤ 54.98
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-[(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
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
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716466
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100732915
2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132638404
(2S)-2-[(4-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100733718
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125075371
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100733661
(2R)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100738658

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 133211771) is 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)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-(2-methylpropyl)propanamide?
The InChIKey is XZOQFNPRRDKWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN3O5S/c1-22(2)18-32-30(36)23(3)33(19-24-10-12-26(31)13-11-24)29(35)20-34(40(4,37)38)27-14-16-28(17-15-27)39-21-25-8-6-5-7-9-25/h5-17,22-23H,18-21H2,1-4H3,(H,32,36).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 630.61 g/mol, XLogP of 4.98, 13 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-(2-methylpropyl)propanamide is sourced from PubChem (CID 133211771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).