2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide

C34H35Cl2N3O5S — CID 132758636

IUPAC2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H35Cl2N3O5S/c1-3-4-21-37-34(41)25(2)38(23-26-15-20-31(35)32(36)22-26)33(40)24-39(45(42,43)30-13-9-6-10-14-30)27-16-18-29(19-17-27)44-28-11-7-5-8-12-28/h5-20,22,25H,3-4,21,23-24H2,1-2H3,(H,37,41)
InChIKeyXBLMOPXPEBMADF-UHFFFAOYSA-N
MW668.64 g/mol
LogP7.31
Rot. Bonds14

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

2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132758636) has the molecular formula C34H35Cl2N3O5S and a molecular weight of 668.64 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
PubChem CID132758636
Molecular FormulaC34H35Cl2N3O5S
Molecular Weight668.64 g/mol
Exact Mass667.17
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H35Cl2N3O5S/c1-3-4-21-37-34(41)25(2)38(23-26-15-20-31(35)32(36)22-26)33(40)24-39(45(42,43)30-13-9-6-10-14-30)27-16-18-29(19-17-27)44-28-11-7-5-8-12-28/h5-20,22,25H,3-4,21,23-24H2,1-2H3,(H,37,41)
InChIKeyXBLMOPXPEBMADF-UHFFFAOYSA-N
XLogP7.31
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.64
LogP ≤ 57.31
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-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132697990
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132758629
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132690124
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132692691
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100695755
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504033
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504563
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
CID 132751711
2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132695976
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132693473
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132752759
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125081488

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide (CID 132758636) is 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is XBLMOPXPEBMADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N3O5S/c1-3-4-21-37-34(41)25(2)38(23-26-15-20-31(35)32(36)22-26)33(40)24-39(45(42,43)30-13-9-6-10-14-30)27-16-18-29(19-17-27)44-28-11-7-5-8-12-28/h5-20,22,25H,3-4,21,23-24H2,1-2H3,(H,37,41).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 668.64 g/mol, XLogP of 7.31, 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)-4-phenoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132758636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).