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

C31H37Cl2N3O5S — CID 132755885

IUPACN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O5S/c1-5-7-18-34-31(38)27(6-2)35(20-23-14-15-24(32)19-26(23)33)30(37)21-36(28-10-8-9-11-29(28)41-4)42(39,40)25-16-12-22(3)13-17-25/h8-17,19,27H,5-7,18,20-21H2,1-4H3,(H,34,38)
InChIKeyUYRXDQWZTDFJLK-UHFFFAOYSA-N
MW634.63 g/mol
LogP6.23
Rot. Bonds14

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

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 132755885) has the molecular formula C31H37Cl2N3O5S and a molecular weight of 634.63 g/mol. Its IUPAC name is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID132755885
Molecular FormulaC31H37Cl2N3O5S
Molecular Weight634.63 g/mol
Exact Mass633.18
IUPAC NameN-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O5S/c1-5-7-18-34-31(38)27(6-2)35(20-23-14-15-24(32)19-26(23)33)30(37)21-36(28-10-8-9-11-29(28)41-4)42(39,40)25-16-12-22(3)13-17-25/h8-17,19,27H,5-7,18,20-21H2,1-4H3,(H,34,38)
InChIKeyUYRXDQWZTDFJLK-UHFFFAOYSA-N
XLogP6.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 56.23
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

N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132750372
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100684921
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755590
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125102377
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132752876
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755589
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100682060
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565752
N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132754062
2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132753904
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132753905
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100584600

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 132755885) is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is UYRXDQWZTDFJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O5S/c1-5-7-18-34-31(38)27(6-2)35(20-23-14-15-24(32)19-26(23)33)30(37)21-36(28-10-8-9-11-29(28)41-4)42(39,40)25-16-12-22(3)13-17-25/h8-17,19,27H,5-7,18,20-21H2,1-4H3,(H,34,38).
What are the key properties of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 634.63 g/mol, XLogP of 6.23, 14 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-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132755885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).