N-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide

C21H25NO3S — CID 71855116

IUPACN-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide
SMILESO=C(CSc1ccc(O)cc1)N(Cc1ccccc1)CC1CCOCC1
InChIInChI=1S/C21H25NO3S/c23-19-6-8-20(9-7-19)26-16-21(24)22(14-17-4-2-1-3-5-17)15-18-10-12-25-13-11-18/h1-9,18,23H,10-16H2
InChIKeyPCFQNOSDCQFYRO-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.94
Rot. Bonds7

About N-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide

N-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide (PubChem CID 71855116) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is N-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide
PubChem CID71855116
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC NameN-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide
SMILESO=C(CSc1ccc(O)cc1)N(Cc1ccccc1)CC1CCOCC1
InChIInChI=1S/C21H25NO3S/c23-19-6-8-20(9-7-19)26-16-21(24)22(14-17-4-2-1-3-5-17)15-18-10-12-25-13-11-18/h1-9,18,23H,10-16H2
InChIKeyPCFQNOSDCQFYRO-UHFFFAOYSA-N
XLogP3.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-Hydroxyphenyl)thio]-N-methyl-N-[2-(trifluoromethyl)benzyl]butanamide
CID 46234654
N-(4-Fluorobenzyl)-4-[(4-hydroxyphenyl)thio]-N-methylbutanamide
CID 46233831
4-[(4-Hydroxyphenyl)thio]-N-methyl-N-[4-(trifluoromethyl)benzyl]butanamide
CID 46233991
N-(2-Fluorobenzyl)-4-[(4-hydroxyphenyl)thio]-N-methylbutanamide
CID 46234173
4-[(4-Fluorophenyl)thio]-N-(2-hydroxybenzyl)-N-methylbutanamide
CID 46234809
N-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanylpentanamide
CID 90917122
N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanylpentanamide
CID 91554594
N-Benzhydryl-4-[(4-hydroxyphenyl)thio]-N-methylbutanamide
CID 46233995
4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-(o-tolylmethyl)butanamide
CID 46234169
4-[(4-Hydroxyphenyl)thio]-N-(2-methoxybenzyl)-N-methylbutanamide
CID 46234171
N-(2-ethoxybenzyl)-4-[(4-hydroxyphenyl)thio]-N-methylbutanamide
CID 46234334
4-[(4-Hydroxyphenyl)thio]-N-(2-isopropoxybenzyl)-N-methylbutanamide
CID 46234805

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide (CID 71855116) is N-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide is O=C(CSc1ccc(O)cc1)N(Cc1ccccc1)CC1CCOCC1.
What is the InChIKey of N-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is PCFQNOSDCQFYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c23-19-6-8-20(9-7-19)26-16-21(24)22(14-17-4-2-1-3-5-17)15-18-10-12-25-13-11-18/h1-9,18,23H,10-16H2.
What are the key properties of N-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide?
N-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 371.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-hydroxyphenyl)sulfanyl-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 71855116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).