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

C32H39Cl2N3O4S — CID 132755590

IUPACN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H39Cl2N3O4S/c1-5-8-19-35-32(39)29(7-3)36(21-25-15-16-26(33)20-28(25)34)31(38)22-37(30-12-10-9-11-24(30)6-2)42(40,41)27-17-13-23(4)14-18-27/h9-18,20,29H,5-8,19,21-22H2,1-4H3,(H,35,39)
InChIKeyQNTJAJNQMOLWDQ-UHFFFAOYSA-N
MW632.65 g/mol
LogP6.78
Rot. Bonds14

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

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 132755590) has the molecular formula C32H39Cl2N3O4S and a molecular weight of 632.65 g/mol. Its IUPAC name is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID132755590
Molecular FormulaC32H39Cl2N3O4S
Molecular Weight632.65 g/mol
Exact Mass631.20
IUPAC NameN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H39Cl2N3O4S/c1-5-8-19-35-32(39)29(7-3)36(21-25-15-16-26(33)20-28(25)34)31(38)22-37(30-12-10-9-11-24(30)6-2)42(40,41)27-17-13-23(4)14-18-27/h9-18,20,29H,5-8,19,21-22H2,1-4H3,(H,35,39)
InChIKeyQNTJAJNQMOLWDQ-UHFFFAOYSA-N
XLogP6.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 56.78
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

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755885
(2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100682454
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755589
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125050871
N-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132745076
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132753645
N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132753625
N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132758164
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132757522
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132757330
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132754759
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100684921

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 132755590) is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is QNTJAJNQMOLWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N3O4S/c1-5-8-19-35-32(39)29(7-3)36(21-25-15-16-26(33)20-28(25)34)31(38)22-37(30-12-10-9-11-24(30)6-2)42(40,41)27-17-13-23(4)14-18-27/h9-18,20,29H,5-8,19,21-22H2,1-4H3,(H,35,39).
What are the key properties of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 632.65 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132755590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).