2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide

C28H30BrCl2N3O4S — CID 133152322

IUPAC2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30BrCl2N3O4S/c1-3-4-16-32-28(36)20(2)33(18-21-10-12-22(29)13-11-21)27(35)19-34(26-17-23(30)14-15-25(26)31)39(37,38)24-8-6-5-7-9-24/h5-15,17,20H,3-4,16,18-19H2,1-2H3,(H,32,36)
InChIKeyARVWKVAREGHTDZ-UHFFFAOYSA-N
MW655.44 g/mol
LogP6.28
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 133152322) has the molecular formula C28H30BrCl2N3O4S and a molecular weight of 655.44 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
PubChem CID133152322
Molecular FormulaC28H30BrCl2N3O4S
Molecular Weight655.44 g/mol
Exact Mass653.05
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30BrCl2N3O4S/c1-3-4-16-32-28(36)20(2)33(18-21-10-12-22(29)13-11-21)27(35)19-34(26-17-23(30)14-15-25(26)31)39(37,38)24-8-6-5-7-9-24/h5-15,17,20H,3-4,16,18-19H2,1-2H3,(H,32,36)
InChIKeyARVWKVAREGHTDZ-UHFFFAOYSA-N
XLogP6.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.44
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100573693
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132757076
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100575833
(2R)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678628
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697633
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196427
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100575792
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100573006
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151811
2-[benzyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132692512
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132694994
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125100497

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide (CID 133152322) is 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is ARVWKVAREGHTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrCl2N3O4S/c1-3-4-16-32-28(36)20(2)33(18-21-10-12-22(29)13-11-21)27(35)19-34(26-17-23(30)14-15-25(26)31)39(37,38)24-8-6-5-7-9-24/h5-15,17,20H,3-4,16,18-19H2,1-2H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 655.44 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133152322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).