N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide

C38H58ClN3O8S2 — CID 54098931

IUPACN-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Oc2ccc(S(C)(=O)=O)cc2NC(=O)C(C)(C)C)C(C)=O)c1
InChIInChI=1S/C38H58ClN3O8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-52(48,49)42-29-21-23-31(39)32(26-29)40-36(44)35(28(2)43)50-34-24-22-30(51(6,46)47)27-33(34)41-37(45)38(3,4)5/h21-24,26-27,35,42H,7-20,25H2,1-6H3,(H,40,44)(H,41,45)
InChIKeyOATSIOUATDTQHH-UHFFFAOYSA-N
MW784.48 g/mol
LogP8.93
Rot. Bonds24

About N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide

N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide (PubChem CID 54098931) has the molecular formula C38H58ClN3O8S2 and a molecular weight of 784.48 g/mol. Its IUPAC name is N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide
PubChem CID54098931
Molecular FormulaC38H58ClN3O8S2
Molecular Weight784.48 g/mol
Exact Mass783.34
IUPAC NameN-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Oc2ccc(S(C)(=O)=O)cc2NC(=O)C(C)(C)C)C(C)=O)c1
InChIInChI=1S/C38H58ClN3O8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-52(48,49)42-29-21-23-31(39)32(26-29)40-36(44)35(28(2)43)50-34-24-22-30(51(6,46)47)27-33(34)41-37(45)38(3,4)5/h21-24,26-27,35,42H,7-20,25H2,1-6H3,(H,40,44)(H,41,45)
InChIKeyOATSIOUATDTQHH-UHFFFAOYSA-N
XLogP8.93
TPSA164.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.48
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate
CID 54098929
2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide
CID 88508931
1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea
CID 22957705
S-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl] N-[[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxy-5-nitrophenyl]methyl]-N-ethylcarbamothioate
CID 15702368
(2S)-2-amino-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 79025267
N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide
CID 88814911
N-(3-amino-4-chlorophenyl)dodecane-1-sulfonamide
CID 19070380
2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
CID 88747731
N-(2-chloro-5-methylsulfonylphenyl)-2,2-difluoroacetamide
CID 113218224
2-amino-N-[2-chloro-5-(methanesulfonamido)phenyl]pentanamide
CID 43706825
N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 60629893
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)propanamide
CID 107902980

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide (CID 54098931) is N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Oc2ccc(S(C)(=O)=O)cc2NC(=O)C(C)(C)C)C(C)=O)c1.
What is the InChIKey of N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide?
The InChIKey is OATSIOUATDTQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58ClN3O8S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-52(48,49)42-29-21-23-31(39)32(26-29)40-36(44)35(28(2)43)50-34-24-22-30(51(6,46)47)27-33(34)41-37(45)38(3,4)5/h21-24,26-27,35,42H,7-20,25H2,1-6H3,(H,40,44)(H,41,45).
What are the key properties of N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide?
N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide has a molecular weight of 784.48 g/mol, XLogP of 8.93, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 54098931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).