N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

C32H39Cl2N3O5S — CID 132757330

IUPACN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H39Cl2N3O5S/c1-5-8-19-35-32(39)30(6-2)36(21-24-11-12-25(33)20-29(24)34)31(38)22-37(26-13-15-27(16-14-26)42-7-3)43(40,41)28-17-9-23(4)10-18-28/h9-18,20,30H,5-8,19,21-22H2,1-4H3,(H,35,39)
InChIKeyNFMXAZJRYPJJPX-UHFFFAOYSA-N
MW648.65 g/mol
LogP6.62
Rot. Bonds15

About N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 132757330) has the molecular formula C32H39Cl2N3O5S and a molecular weight of 648.65 g/mol. Its IUPAC name is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID132757330
Molecular FormulaC32H39Cl2N3O5S
Molecular Weight648.65 g/mol
Exact Mass647.20
IUPAC NameN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H39Cl2N3O5S/c1-5-8-19-35-32(39)30(6-2)36(21-24-11-12-25(33)20-29(24)34)31(38)22-37(26-13-15-27(16-14-26)42-7-3)43(40,41)28-17-9-23(4)10-18-28/h9-18,20,30H,5-8,19,21-22H2,1-4H3,(H,35,39)
InChIKeyNFMXAZJRYPJJPX-UHFFFAOYSA-N
XLogP6.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.65
LogP ≤ 56.62
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

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125067182
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132757307
2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132696975
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132696982
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132757816
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132757522
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 100586692
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100587325
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100586725
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132759407
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132695919
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 132757335

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 132757330) is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is NFMXAZJRYPJJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N3O5S/c1-5-8-19-35-32(39)30(6-2)36(21-24-11-12-25(33)20-29(24)34)31(38)22-37(26-13-15-27(16-14-26)42-7-3)43(40,41)28-17-9-23(4)10-18-28/h9-18,20,30H,5-8,19,21-22H2,1-4H3,(H,35,39).
What are the key properties of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 648.65 g/mol, XLogP of 6.62, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132757330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).