N-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide

C25H41NO3S — CID 14994081

IUPACN-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide
SMILESCC(C)(C)c1cc(SCCCCC(=O)N(O)C2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H41NO3S/c1-24(2,3)20-16-19(17-21(23(20)28)25(4,5)6)30-15-11-10-14-22(27)26(29)18-12-8-7-9-13-18/h16-18,28-29H,7-15H2,1-6H3
InChIKeyCCPOBGKYZJBVBF-UHFFFAOYSA-N
MW435.67 g/mol
LogP6.80
Rot. Bonds7

About N-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide

N-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide (PubChem CID 14994081) has the molecular formula C25H41NO3S and a molecular weight of 435.67 g/mol. Its IUPAC name is N-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide.

Molecular Properties

Compound NameN-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide
PubChem CID14994081
Molecular FormulaC25H41NO3S
Molecular Weight435.67 g/mol
Exact Mass435.28
IUPAC NameN-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide
SMILESCC(C)(C)c1cc(SCCCCC(=O)N(O)C2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H41NO3S/c1-24(2,3)20-16-19(17-21(23(20)28)25(4,5)6)30-15-11-10-14-22(27)26(29)18-12-8-7-9-13-18/h16-18,28-29H,7-15H2,1-6H3
InChIKeyCCPOBGKYZJBVBF-UHFFFAOYSA-N
XLogP6.80
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.67
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide?
The IUPAC name of N-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide (CID 14994081) is N-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide.
What is the SMILES notation for N-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide?
The canonical SMILES for N-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide is CC(C)(C)c1cc(SCCCCC(=O)N(O)C2CCCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide?
The InChIKey is CCPOBGKYZJBVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3S/c1-24(2,3)20-16-19(17-21(23(20)28)25(4,5)6)30-15-11-10-14-22(27)26(29)18-12-8-7-9-13-18/h16-18,28-29H,7-15H2,1-6H3.
What are the key properties of N-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide?
N-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide has a molecular weight of 435.67 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide is sourced from PubChem (CID 14994081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).