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

C26H37NO3S — CID 15035271

IUPACN-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide
SMILESCC(C)(C)c1cc(SCCCCC(=O)N(O)Cc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H37NO3S/c1-25(2,3)21-16-20(17-22(24(21)29)26(4,5)6)31-15-11-10-14-23(28)27(30)18-19-12-8-7-9-13-19/h7-9,12-13,16-17,29-30H,10-11,14-15,18H2,1-6H3
InChIKeyLSESMCVDPHTFFJ-UHFFFAOYSA-N
MW443.65 g/mol
LogP6.67
Rot. Bonds8

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

N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide (PubChem CID 15035271) has the molecular formula C26H37NO3S and a molecular weight of 443.65 g/mol. Its IUPAC name is N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide.

Molecular Properties

Compound NameN-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide
PubChem CID15035271
Molecular FormulaC26H37NO3S
Molecular Weight443.65 g/mol
Exact Mass443.25
IUPAC NameN-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide
SMILESCC(C)(C)c1cc(SCCCCC(=O)N(O)Cc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H37NO3S/c1-25(2,3)21-16-20(17-22(24(21)29)26(4,5)6)31-15-11-10-14-23(28)27(30)18-19-12-8-7-9-13-19/h7-9,12-13,16-17,29-30H,10-11,14-15,18H2,1-6H3
InChIKeyLSESMCVDPHTFFJ-UHFFFAOYSA-N
XLogP6.67
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.65
LogP ≤ 56.67
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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Related Compounds

7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one
CID 14989154
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 14479948
2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid
CID 88599231
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal
CID 14011816
5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide
CID 19909148
2-tert-butyl-4,6-bis(octylsulfanyl)phenol
CID 123478115
N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086505
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid
CID 19812047
S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate
CID 159675633
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
N-benzyl-N-hydroxy-2-phenylacetamide
CID 10933642

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide?
The IUPAC name of N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide (CID 15035271) is N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide.
What is the SMILES notation for N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide?
The canonical SMILES for N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide is CC(C)(C)c1cc(SCCCCC(=O)N(O)Cc2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide?
The InChIKey is LSESMCVDPHTFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3S/c1-25(2,3)21-16-20(17-22(24(21)29)26(4,5)6)31-15-11-10-14-23(28)27(30)18-19-12-8-7-9-13-19/h7-9,12-13,16-17,29-30H,10-11,14-15,18H2,1-6H3.
What are the key properties of N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide?
N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide has a molecular weight of 443.65 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide is sourced from PubChem (CID 15035271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).