(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide

C28H32BrN3O6S — CID 125066219

IUPAC(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H32BrN3O6S/c1-5-38-24-13-11-23(12-14-24)32(39(35,36)26-15-9-22(29)10-16-26)19-27(33)31(20(2)28(34)30-3)18-21-7-6-8-25(17-21)37-4/h6-17,20H,5,18-19H2,1-4H3,(H,30,34)/t20-/m1/s1
InChIKeyGPFQAIRJINRYMN-HXUWFJFHSA-N
MW618.55 g/mol
LogP4.22
Rot. Bonds12

About (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide

(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 125066219) has the molecular formula C28H32BrN3O6S and a molecular weight of 618.55 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
PubChem CID125066219
Molecular FormulaC28H32BrN3O6S
Molecular Weight618.55 g/mol
Exact Mass617.12
IUPAC Name(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H32BrN3O6S/c1-5-38-24-13-11-23(12-14-24)32(39(35,36)26-15-9-22(29)10-16-26)19-27(33)31(20(2)28(34)30-3)18-21-7-6-8-25(17-21)37-4/h6-17,20H,5,18-19H2,1-4H3,(H,30,34)/t20-/m1/s1
InChIKeyGPFQAIRJINRYMN-HXUWFJFHSA-N
XLogP4.22
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.55
LogP ≤ 54.22
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]-N-propylpropanamide
CID 100519651
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
CID 132758279
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132693921
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132698496
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100548157
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132643216
2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194633
2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132643217
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225431
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100519621
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100636864
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069902

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide (CID 125066219) is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is GPFQAIRJINRYMN-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H32BrN3O6S/c1-5-38-24-13-11-23(12-14-24)32(39(35,36)26-15-9-22(29)10-16-26)19-27(33)31(20(2)28(34)30-3)18-21-7-6-8-25(17-21)37-4/h6-17,20H,5,18-19H2,1-4H3,(H,30,34)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide?
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 618.55 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 125066219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).