2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide

C29H33Cl2N3O4S — CID 132748362

IUPAC2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-4-5-16-32-29(36)22(3)33(19-23-11-9-10-21(2)17-23)28(35)20-34(27-15-14-24(30)18-26(27)31)39(37,38)25-12-7-6-8-13-25/h6-15,17-18,22H,4-5,16,19-20H2,1-3H3,(H,32,36)
InChIKeyDKNBGZZNLPPXKE-UHFFFAOYSA-N
MW590.57 g/mol
LogP5.83
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132748362) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide
PubChem CID132748362
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-4-5-16-32-29(36)22(3)33(19-23-11-9-10-21(2)17-23)28(35)20-34(27-15-14-24(30)18-26(27)31)39(37,38)25-12-7-6-8-13-25/h6-15,17-18,22H,4-5,16,19-20H2,1-3H3,(H,32,36)
InChIKeyDKNBGZZNLPPXKE-UHFFFAOYSA-N
XLogP5.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.83
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

2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132689964
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082216
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151811
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100656883
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132692226
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100573693
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-ethylpropanamide
CID 132687572
(2R)-N-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 100552618
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697618
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 100551582
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100566379
(2R)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100595299

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide (CID 132748362) is 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is DKNBGZZNLPPXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-4-5-16-32-29(36)22(3)33(19-23-11-9-10-21(2)17-23)28(35)20-34(27-15-14-24(30)18-26(27)31)39(37,38)25-12-7-6-8-13-25/h6-15,17-18,22H,4-5,16,19-20H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 590.57 g/mol, XLogP of 5.83, 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)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132748362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).