4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide

C33H51N3O3S — CID 22354845

IUPAC4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCNC(=O)c1ccc(Sc2ccc(O)cc2)cc1
InChIInChI=1S/C33H51N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-34-33(39)36-27-35-32(38)28-18-22-30(23-19-28)40-31-24-20-29(37)21-25-31/h18-25,37H,2-17,26-27H2,1H3,(H,35,38)(H2,34,36,39)
InChIKeyNCIFRWMIFMWQGK-UHFFFAOYSA-N
MW569.86 g/mol
LogP8.79
Rot. Bonds22

About 4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide

4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide (PubChem CID 22354845) has the molecular formula C33H51N3O3S and a molecular weight of 569.86 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide
PubChem CID22354845
Molecular FormulaC33H51N3O3S
Molecular Weight569.86 g/mol
Exact Mass569.37
IUPAC Name4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCNC(=O)c1ccc(Sc2ccc(O)cc2)cc1
InChIInChI=1S/C33H51N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-34-33(39)36-27-35-32(38)28-18-22-30(23-19-28)40-31-24-20-29(37)21-25-31/h18-25,37H,2-17,26-27H2,1H3,(H,35,38)(H2,34,36,39)
InChIKeyNCIFRWMIFMWQGK-UHFFFAOYSA-N
XLogP8.79
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.86
LogP ≤ 58.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-decyl-4-hydroxybenzamide
CID 15277871
4-hydroxy-N-[(tetradecanoylamino)methyl]benzamide
CID 19594231
1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
CID 139845203
1-[3-(4-hydroxyphenyl)propyl]-3-tridecylurea
CID 19597044
1-[(4-hydroxyphenyl)methyl]-3-pentadecylurea
CID 19597068
1-decyl-3-[10-(4-hydroxyphenyl)decyl]urea
CID 18183954
1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea
CID 139845221
1-[3-(4-hydroxyphenyl)propyl]-3-tetradecylurea
CID 19597070
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924
1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea
CID 19597093
4-hydroxy-N-icosa-5,8,11,14-tetraenylbenzamide
CID 53394478
CID 131885807
CID 131885807

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide?
The IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide (CID 22354845) is 4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide is CCCCCCCCCCCCCCCCCCNC(=O)NCNC(=O)c1ccc(Sc2ccc(O)cc2)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide?
The InChIKey is NCIFRWMIFMWQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-34-33(39)36-27-35-32(38)28-18-22-30(23-19-28)40-31-24-20-29(37)21-25-31/h18-25,37H,2-17,26-27H2,1H3,(H,35,38)(H2,34,36,39).
What are the key properties of 4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide?
4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide has a molecular weight of 569.86 g/mol, XLogP of 8.79, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)sulfanyl-N-[(octadecylcarbamoylamino)methyl]benzamide is sourced from PubChem (CID 22354845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).