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

C31H38BrN3O5S2 — CID 133226263

IUPAC2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)CC)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C31H38BrN3O5S2/c1-6-22(3)33-31(37)23(4)34(20-24-9-8-10-25(32)19-24)30(36)21-35(26-11-13-27(14-12-26)40-7-2)42(38,39)29-17-15-28(41-5)16-18-29/h8-19,22-23H,6-7,20-21H2,1-5H3,(H,33,37)
InChIKeyUJULGGGBBFDTKY-UHFFFAOYSA-N
MW676.70 g/mol
LogP6.10
Rot. Bonds14

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

2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133226263) 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-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
PubChem CID133226263
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-butan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)CC)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C31H38BrN3O5S2/c1-6-22(3)33-31(37)23(4)34(20-24-9-8-10-25(32)19-24)30(36)21-35(26-11-13-27(14-12-26)40-7-2)42(38,39)29-17-15-28(41-5)16-18-29/h8-19,22-23H,6-7,20-21H2,1-5H3,(H,33,37)
InChIKeyUJULGGGBBFDTKY-UHFFFAOYSA-N
XLogP6.10
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 ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226315
(2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125110043
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211405
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175087
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
2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194625
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100671111
N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132746451
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125091017
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125110792
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 133225723

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide (CID 133226263) is 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)CC)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-butan-2-ylpropanamide?
The InChIKey is UJULGGGBBFDTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O5S2/c1-6-22(3)33-31(37)23(4)34(20-24-9-8-10-25(32)19-24)30(36)21-35(26-11-13-27(14-12-26)40-7-2)42(38,39)29-17-15-28(41-5)16-18-29/h8-19,22-23H,6-7,20-21H2,1-5H3,(H,33,37).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 676.70 g/mol, XLogP of 6.10, 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-butan-2-ylpropanamide is sourced from PubChem (CID 133226263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).