N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide

C30H49ClN2O4S2 — CID 88814911

IUPACN-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide
SMILESCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)SC2CCCCC2)c1
InChIInChI=1S/C30H49ClN2O4S2/c1-4-5-6-7-8-9-10-11-12-16-21-39(36,37)33-24-19-20-26(31)27(22-24)32-29(35)23-28(34)30(2,3)38-25-17-14-13-15-18-25/h19-20,22,25,33H,4-18,21,23H2,1-3H3,(H,32,35)
InChIKeyJVGLJTDARVTUQH-UHFFFAOYSA-N
MW601.32 g/mol
LogP8.74
Rot. Bonds19

About N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide

N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide (PubChem CID 88814911) has the molecular formula C30H49ClN2O4S2 and a molecular weight of 601.32 g/mol. Its IUPAC name is N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide
PubChem CID88814911
Molecular FormulaC30H49ClN2O4S2
Molecular Weight601.32 g/mol
Exact Mass600.28
IUPAC NameN-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide
SMILESCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)SC2CCCCC2)c1
InChIInChI=1S/C30H49ClN2O4S2/c1-4-5-6-7-8-9-10-11-12-16-21-39(36,37)33-24-19-20-26(31)27(22-24)32-29(35)23-28(34)30(2,3)38-25-17-14-13-15-18-25/h19-20,22,25,33H,4-18,21,23H2,1-3H3,(H,32,35)
InChIKeyJVGLJTDARVTUQH-UHFFFAOYSA-N
XLogP8.74
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.32
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide?
The IUPAC name of N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide (CID 88814911) is N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide.
What is the SMILES notation for N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide?
The canonical SMILES for N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide is CCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)SC2CCCCC2)c1.
What is the InChIKey of N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide?
The InChIKey is JVGLJTDARVTUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49ClN2O4S2/c1-4-5-6-7-8-9-10-11-12-16-21-39(36,37)33-24-19-20-26(31)27(22-24)32-29(35)23-28(34)30(2,3)38-25-17-14-13-15-18-25/h19-20,22,25,33H,4-18,21,23H2,1-3H3,(H,32,35).
What are the key properties of N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide?
N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide has a molecular weight of 601.32 g/mol, XLogP of 8.74, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(dodecylsulfonylamino)phenyl]-4-cyclohexylsulfanyl-4-methyl-3-oxopentanamide is sourced from PubChem (CID 88814911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).