2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

C37H42BrN3O6S — CID 133153532

IUPAC2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC(C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C37H42BrN3O6S/c1-5-27(3)39-37(43)35(24-28-11-8-7-9-12-28)40(25-29-13-10-14-33(23-29)46-4)36(42)26-41(31-17-19-32(20-18-31)47-6-2)48(44,45)34-21-15-30(38)16-22-34/h7-23,27,35H,5-6,24-26H2,1-4H3,(H,39,43)
InChIKeyLGFFESDSVLPXAG-UHFFFAOYSA-N
MW736.73 g/mol
LogP6.61
Rot. Bonds16

About 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133153532) has the molecular formula C37H42BrN3O6S and a molecular weight of 736.73 g/mol. Its IUPAC name is 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133153532
Molecular FormulaC37H42BrN3O6S
Molecular Weight736.73 g/mol
Exact Mass735.20
IUPAC Name2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC(C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C37H42BrN3O6S/c1-5-27(3)39-37(43)35(24-28-11-8-7-9-12-28)40(25-29-13-10-14-33(23-29)46-4)36(42)26-41(31-17-19-32(20-18-31)47-6-2)48(44,45)34-21-15-30(38)16-22-34/h7-23,27,35H,5-6,24-26H2,1-4H3,(H,39,43)
InChIKeyLGFFESDSVLPXAG-UHFFFAOYSA-N
XLogP6.61
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.73
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100548157
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125110644
2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259115
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125111201
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225431
N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153538
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125077040
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112118
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125091490
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133153632
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125107700
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125107460

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133153532) is 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC(C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is LGFFESDSVLPXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42BrN3O6S/c1-5-27(3)39-37(43)35(24-28-11-8-7-9-12-28)40(25-29-13-10-14-33(23-29)46-4)36(42)26-41(31-17-19-32(20-18-31)47-6-2)48(44,45)34-21-15-30(38)16-22-34/h7-23,27,35H,5-6,24-26H2,1-4H3,(H,39,43).
What are the key properties of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 736.73 g/mol, XLogP of 6.61, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133153532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).