2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C31H38BrN3O5S2 — CID 133211405

IUPAC2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C31H38BrN3O5S2/c1-6-40-27-12-10-26(11-13-27)35(42(38,39)29-16-14-28(41-5)15-17-29)21-30(36)34(20-24-8-7-9-25(32)18-24)23(4)31(37)33-19-22(2)3/h7-18,22-23H,6,19-21H2,1-5H3,(H,33,37)
InChIKeyFOOGZCSZIBKOCE-UHFFFAOYSA-N
MW676.70 g/mol
LogP5.95
Rot. Bonds14

About 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133211405) has the molecular formula C31H38BrN3O5S2 and a molecular weight of 676.70 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID133211405
Molecular FormulaC31H38BrN3O5S2
Molecular Weight676.70 g/mol
Exact Mass675.14
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C31H38BrN3O5S2/c1-6-40-27-12-10-26(11-13-27)35(42(38,39)29-16-14-28(41-5)15-17-29)21-30(36)34(20-24-8-7-9-25(32)18-24)23(4)31(37)33-19-22(2)3/h7-18,22-23H,6,19-21H2,1-5H3,(H,33,37)
InChIKeyFOOGZCSZIBKOCE-UHFFFAOYSA-N
XLogP5.95
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.70
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211404
2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211406
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125087508
(2R)-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125084031
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226263
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175087
(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125086517
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132641229
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132643471
2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194633
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125073559
(2R)-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125080493

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 133211405) is 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is FOOGZCSZIBKOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O5S2/c1-6-40-27-12-10-26(11-13-27)35(42(38,39)29-16-14-28(41-5)15-17-29)21-30(36)34(20-24-8-7-9-25(32)18-24)23(4)31(37)33-19-22(2)3/h7-18,22-23H,6,19-21H2,1-5H3,(H,33,37).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 676.70 g/mol, XLogP of 5.95, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 133211405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).