2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide

C25H34BrN3O5S — CID 132742893

IUPAC2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O5S/c1-7-18(3)27-25(31)19(4)28(15-20-8-11-22(34-5)12-9-20)24(30)16-29(35(6,32)33)21-10-13-23(26)17(2)14-21/h8-14,18-19H,7,15-16H2,1-6H3,(H,27,31)
InChIKeyYMUVHELEDRMOOE-UHFFFAOYSA-N
MW568.53 g/mol
LogP3.86
Rot. Bonds11

About 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132742893) has the molecular formula C25H34BrN3O5S and a molecular weight of 568.53 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID132742893
Molecular FormulaC25H34BrN3O5S
Molecular Weight568.53 g/mol
Exact Mass567.14
IUPAC Name2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O5S/c1-7-18(3)27-25(31)19(4)28(15-20-8-11-22(34-5)12-9-20)24(30)16-29(35(6,32)33)21-10-13-23(26)17(2)14-21/h8-14,18-19H,7,15-16H2,1-6H3,(H,27,31)
InChIKeyYMUVHELEDRMOOE-UHFFFAOYSA-N
XLogP3.86
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125105248
N-butan-2-yl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132732208
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125074981
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125069679
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125102596
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132751849
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125092617
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125105194
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125074300
N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132728430
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100561443
(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100518340

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 132742893) is 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is YMUVHELEDRMOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN3O5S/c1-7-18(3)27-25(31)19(4)28(15-20-8-11-22(34-5)12-9-20)24(30)16-29(35(6,32)33)21-10-13-23(26)17(2)14-21/h8-14,18-19H,7,15-16H2,1-6H3,(H,27,31).
What are the key properties of 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 568.53 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132742893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).