2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide

C30H36ClN3O5S — CID 132747405

IUPAC2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-4-5-19-32-30(36)23(2)33(20-18-24-12-8-6-9-13-24)29(35)22-34(27-21-25(31)16-17-28(27)39-3)40(37,38)26-14-10-7-11-15-26/h6-17,21,23H,4-5,18-20,22H2,1-3H3,(H,32,36)
InChIKeyNAJLDOSQQPRUHR-UHFFFAOYSA-N
MW586.15 g/mol
LogP4.92
Rot. Bonds14

About 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide (PubChem CID 132747405) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
PubChem CID132747405
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-4-5-19-32-30(36)23(2)33(20-18-24-12-8-6-9-13-24)29(35)22-34(27-21-25(31)16-17-28(27)39-3)40(37,38)26-14-10-7-11-15-26/h6-17,21,23H,4-5,18-20,22H2,1-3H3,(H,32,36)
InChIKeyNAJLDOSQQPRUHR-UHFFFAOYSA-N
XLogP4.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.15
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132693599
(2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125075666
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
CID 125061623
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100517604
(2R)-N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 100552941
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132695259
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132692200
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125062459
(2S)-N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 100554087
N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132758073
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100643757
(2S)-2-[benzyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100580932

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide (CID 132747405) is 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide?
The InChIKey is NAJLDOSQQPRUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-4-5-19-32-30(36)23(2)33(20-18-24-12-8-6-9-13-24)29(35)22-34(27-21-25(31)16-17-28(27)39-3)40(37,38)26-14-10-7-11-15-26/h6-17,21,23H,4-5,18-20,22H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide has a molecular weight of 586.15 g/mol, XLogP of 4.92, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide is sourced from PubChem (CID 132747405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).