2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide

C29H49ClN2O4S — CID 88747731

IUPAC2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(NC(=O)C(Cl)C(=O)C(C)(C)C)c1
InChIInChI=1S/C29H49ClN2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-37(35,36)32-25-21-19-20-24(23-25)31-28(34)26(30)27(33)29(2,3)4/h19-21,23,26,32H,5-18,22H2,1-4H3,(H,31,34)
InChIKeyZASQZQXEKQJWRI-UHFFFAOYSA-N
MW557.24 g/mol
LogP8.07
Rot. Bonds20

About 2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide

2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 88747731) has the molecular formula C29H49ClN2O4S and a molecular weight of 557.24 g/mol. Its IUPAC name is 2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound Name2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
PubChem CID88747731
Molecular FormulaC29H49ClN2O4S
Molecular Weight557.24 g/mol
Exact Mass556.31
IUPAC Name2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(NC(=O)C(Cl)C(=O)C(C)(C)C)c1
InChIInChI=1S/C29H49ClN2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-37(35,36)32-25-21-19-20-24(23-25)31-28(34)26(30)27(33)29(2,3)4/h19-21,23,26,32H,5-18,22H2,1-4H3,(H,31,34)
InChIKeyZASQZQXEKQJWRI-UHFFFAOYSA-N
XLogP8.07
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.24
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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CID 17296409
2-chloro-N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-3-(4-methoxyphenyl)-3-oxopropanamide
CID 88508931
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CID 3585526

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of 2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide (CID 88747731) is 2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for 2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for 2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(NC(=O)C(Cl)C(=O)C(C)(C)C)c1.
What is the InChIKey of 2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide?
The InChIKey is ZASQZQXEKQJWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49ClN2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-37(35,36)32-25-21-19-20-24(23-25)31-28(34)26(30)27(33)29(2,3)4/h19-21,23,26,32H,5-18,22H2,1-4H3,(H,31,34).
What are the key properties of 2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide?
2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 557.24 g/mol, XLogP of 8.07, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 88747731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).