2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide

C28H32BrN3O4S — CID 132633191

IUPAC2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32BrN3O4S/c1-4-22-13-17-25(18-14-22)32(37(35,36)26-9-7-6-8-10-26)20-27(33)31(21(3)28(34)30-5-2)19-23-11-15-24(29)16-12-23/h6-18,21H,4-5,19-20H2,1-3H3,(H,30,34)
InChIKeyAYWAMBWXGWYDHR-UHFFFAOYSA-N
MW586.55 g/mol
LogP4.76
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132633191) has the molecular formula C28H32BrN3O4S and a molecular weight of 586.55 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132633191
Molecular FormulaC28H32BrN3O4S
Molecular Weight586.55 g/mol
Exact Mass585.13
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32BrN3O4S/c1-4-22-13-17-25(18-14-22)32(37(35,36)26-9-7-6-8-10-26)20-27(33)31(21(3)28(34)30-5-2)19-23-11-15-24(29)16-12-23/h6-18,21H,4-5,19-20H2,1-3H3,(H,30,34)
InChIKeyAYWAMBWXGWYDHR-UHFFFAOYSA-N
XLogP4.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133152221
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125077889
2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132691872
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211617
2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132633194
2-[benzyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132695487
2-[(4-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132633415
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132637480
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125110306
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132695482
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194809
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132694037

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide (CID 132633191) is 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is AYWAMBWXGWYDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O4S/c1-4-22-13-17-25(18-14-22)32(37(35,36)26-9-7-6-8-10-26)20-27(33)31(21(3)28(34)30-5-2)19-23-11-15-24(29)16-12-23/h6-18,21H,4-5,19-20H2,1-3H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 586.55 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132633191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).