2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C35H38BrN3O4S — CID 132645817

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38BrN3O4S/c1-3-22-37-35(41)33(24-27-14-7-5-8-15-27)38(25-28-16-13-18-30(36)23-28)34(40)26-39(32-21-12-11-17-29(32)4-2)44(42,43)31-19-9-6-10-20-31/h5-21,23,33H,3-4,22,24-26H2,1-2H3,(H,37,41)
InChIKeyUOTVNFDZPVXTPX-UHFFFAOYSA-N
MW676.68 g/mol
LogP6.37
Rot. Bonds14

About 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132645817) has the molecular formula C35H38BrN3O4S and a molecular weight of 676.68 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132645817
Molecular FormulaC35H38BrN3O4S
Molecular Weight676.68 g/mol
Exact Mass675.18
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38BrN3O4S/c1-3-22-37-35(41)33(24-27-14-7-5-8-15-27)38(25-28-16-13-18-30(36)23-28)34(40)26-39(32-21-12-11-17-29(32)4-2)44(42,43)31-19-9-6-10-20-31/h5-21,23,33H,3-4,22,24-26H2,1-2H3,(H,37,41)
InChIKeyUOTVNFDZPVXTPX-UHFFFAOYSA-N
XLogP6.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.68
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100665998
2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132640022
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645935
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132641455
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125050233
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100664922
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145818
2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635699
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645041
2-[(3-bromophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645047
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125099499
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100604880

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132645817) is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is UOTVNFDZPVXTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38BrN3O4S/c1-3-22-37-35(41)33(24-27-14-7-5-8-15-27)38(25-28-16-13-18-30(36)23-28)34(40)26-39(32-21-12-11-17-29(32)4-2)44(42,43)31-19-9-6-10-20-31/h5-21,23,33H,3-4,22,24-26H2,1-2H3,(H,37,41).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 676.68 g/mol, XLogP of 6.37, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132645817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).