2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C36H40BrN3O5S — CID 132647179

IUPAC2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H40BrN3O5S/c1-4-23-38-36(42)33(24-28-11-7-6-8-12-28)39(25-29-17-19-30(37)20-18-29)35(41)26-40(32-13-9-10-14-34(32)45-5-2)46(43,44)31-21-15-27(3)16-22-31/h6-22,33H,4-5,23-26H2,1-3H3,(H,38,42)
InChIKeyYISBDZFKVGDNIU-UHFFFAOYSA-N
MW706.70 g/mol
LogP6.52
Rot. Bonds15

About 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132647179) has the molecular formula C36H40BrN3O5S and a molecular weight of 706.70 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132647179
Molecular FormulaC36H40BrN3O5S
Molecular Weight706.70 g/mol
Exact Mass705.19
IUPAC Name2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H40BrN3O5S/c1-4-23-38-36(42)33(24-28-11-7-6-8-12-28)39(25-29-17-19-30(37)20-18-29)35(41)26-40(32-13-9-10-14-34(32)45-5-2)46(43,44)31-21-15-27(3)16-22-31/h6-22,33H,4-5,23-26H2,1-3H3,(H,38,42)
InChIKeyYISBDZFKVGDNIU-UHFFFAOYSA-N
XLogP6.52
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258078
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645943
2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253215
(2R)-2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538195
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125089678
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100676395
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100683871
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557868
(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125096605
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172640
2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132647541
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227784

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132647179) is 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is YISBDZFKVGDNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BrN3O5S/c1-4-23-38-36(42)33(24-28-11-7-6-8-12-28)39(25-29-17-19-30(37)20-18-29)35(41)26-40(32-13-9-10-14-34(32)45-5-2)46(43,44)31-21-15-27(3)16-22-31/h6-22,33H,4-5,23-26H2,1-3H3,(H,38,42).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 706.70 g/mol, XLogP of 6.52, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132647179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).