2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide

C25H34BrN3O5S — CID 133226545

IUPAC2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O5S/c1-7-18(3)27-25(31)19(4)28(15-20-9-11-21(26)12-10-20)24(30)16-29(35(6,32)33)22-14-17(2)8-13-23(22)34-5/h8-14,18-19H,7,15-16H2,1-6H3,(H,27,31)
InChIKeyDNQUFHVVBVRACY-UHFFFAOYSA-N
MW568.53 g/mol
LogP3.86
Rot. Bonds11

About 2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide

2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133226545) has the molecular formula C25H34BrN3O5S and a molecular weight of 568.53 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
PubChem CID133226545
Molecular FormulaC25H34BrN3O5S
Molecular Weight568.53 g/mol
Exact Mass567.14
IUPAC Name2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H34BrN3O5S/c1-7-18(3)27-25(31)19(4)28(15-20-9-11-21(26)12-10-20)24(30)16-29(35(6,32)33)22-14-17(2)8-13-23(22)34-5/h8-14,18-19H,7,15-16H2,1-6H3,(H,27,31)
InChIKeyDNQUFHVVBVRACY-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-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125109501
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125102169
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100603269
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125104634
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125089003
2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226470
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132678321
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125096903
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100542707
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100614111
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125067204
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100570370

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide (CID 133226545) is 2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is DNQUFHVVBVRACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN3O5S/c1-7-18(3)27-25(31)19(4)28(15-20-9-11-21(26)12-10-20)24(30)16-29(35(6,32)33)22-14-17(2)8-13-23(22)34-5/h8-14,18-19H,7,15-16H2,1-6H3,(H,27,31).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]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-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133226545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).