2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide

C32H46Cl2N2O5S — CID 88508931

IUPAC2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Cl)C(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C32H46Cl2N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-42(39,40)36-26-19-22-28(33)29(24-26)35-32(38)30(34)31(37)25-17-20-27(41-2)21-18-25/h17-22,24,30,36H,3-16,23H2,1-2H3,(H,35,38)
InChIKeyHYRYZGZQJUYQES-UHFFFAOYSA-N
MW641.70 g/mol
LogP9.00
Rot. Bonds22

About 2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide

2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide (PubChem CID 88508931) has the molecular formula C32H46Cl2N2O5S and a molecular weight of 641.70 g/mol. Its IUPAC name is 2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide
PubChem CID88508931
Molecular FormulaC32H46Cl2N2O5S
Molecular Weight641.70 g/mol
Exact Mass640.25
IUPAC Name2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Cl)C(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C32H46Cl2N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-42(39,40)36-26-19-22-28(33)29(24-26)35-32(38)30(34)31(37)25-17-20-27(41-2)21-18-25/h17-22,24,30,36H,3-16,23H2,1-2H3,(H,35,38)
InChIKeyHYRYZGZQJUYQES-UHFFFAOYSA-N
XLogP9.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide
CID 54098931
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
1-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-[(1,3-diethylbenzimidazol-2-ylidene)amino]urea
CID 22957705
N-(3-amino-4-chlorophenyl)dodecane-1-sulfonamide
CID 19070380
2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
CID 88747731
(2S)-2-amino-N-(2-chloro-5-methoxyphenyl)pentanamide
CID 107569473
2-amino-N-[2-chloro-5-(methanesulfonamido)phenyl]pentanamide
CID 43706825
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
N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide
CID 88814911
2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid
CID 67685570
1-[2-chloro-5-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-propylurea
CID 4803245
(2R)-2-hydroxy-1-(4-methoxyphenyl)tetradecan-1-one
CID 102140123

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide?
The IUPAC name of 2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide (CID 88508931) is 2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for 2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide?
The canonical SMILES for 2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)C(Cl)C(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of 2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide?
The InChIKey is HYRYZGZQJUYQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46Cl2N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-42(39,40)36-26-19-22-28(33)29(24-26)35-32(38)30(34)31(37)25-17-20-27(41-2)21-18-25/h17-22,24,30,36H,3-16,23H2,1-2H3,(H,35,38).
What are the key properties of 2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide?
2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide has a molecular weight of 641.70 g/mol, XLogP of 9.00, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 88508931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).