2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide

C27H28BrCl2N3O4S — CID 132642344

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28BrCl2N3O4S/c1-3-12-31-27(35)19(2)32(17-20-8-7-9-21(28)13-20)26(34)18-33(24-15-22(29)14-23(30)16-24)38(36,37)25-10-5-4-6-11-25/h4-11,13-16,19H,3,12,17-18H2,1-2H3,(H,31,35)
InChIKeyIJYUFPCJXDWJJA-UHFFFAOYSA-N
MW641.42 g/mol
LogP5.89
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132642344) has the molecular formula C27H28BrCl2N3O4S and a molecular weight of 641.42 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132642344
Molecular FormulaC27H28BrCl2N3O4S
Molecular Weight641.42 g/mol
Exact Mass639.04
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28BrCl2N3O4S/c1-3-12-31-27(35)19(2)32(17-20-8-7-9-21(28)13-20)26(34)18-33(24-15-22(29)14-23(30)16-24)38(36,37)25-10-5-4-6-11-25/h4-11,13-16,19H,3,12,17-18H2,1-2H3,(H,31,35)
InChIKeyIJYUFPCJXDWJJA-UHFFFAOYSA-N
XLogP5.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.42
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132642359
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151241
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565778
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 100551829
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530640
(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565982
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132690010
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100714233
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132635729
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211419
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132638693
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132643471

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide (CID 132642344) is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is IJYUFPCJXDWJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrCl2N3O4S/c1-3-12-31-27(35)19(2)32(17-20-8-7-9-21(28)13-20)26(34)18-33(24-15-22(29)14-23(30)16-24)38(36,37)25-10-5-4-6-11-25/h4-11,13-16,19H,3,12,17-18H2,1-2H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 641.42 g/mol, XLogP of 5.89, 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)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132642344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).