N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide

C18H21NO3S — CID 46234490

IUPACN-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccccc1O)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C18H21NO3S/c1-19(13-14-5-2-3-6-17(14)21)18(22)7-4-12-23-16-10-8-15(20)9-11-16/h2-3,5-6,8-11,20-21H,4,7,12-13H2,1H3
InChIKeyKHVJGQVRPFEFBJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.63
Rot. Bonds7

About N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide

N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (PubChem CID 46234490) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
PubChem CID46234490
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccccc1O)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C18H21NO3S/c1-19(13-14-5-2-3-6-17(14)21)18(22)7-4-12-23-16-10-8-15(20)9-11-16/h2-3,5-6,8-11,20-21H,4,7,12-13H2,1H3
InChIKeyKHVJGQVRPFEFBJ-UHFFFAOYSA-N
XLogP3.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 66679326
N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233830
N-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233831
N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 66680050
N-benzhydryl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233995
tert-butyl 4-[2-[[4-(4-hydroxyphenyl)sulfanylbutanoyl-methylamino]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 66680038
4-[4-[(2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]sulfanyl-N-methylbenzamide
CID 66679101
2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 60518633
4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
CID 46234494
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
N-[(2-methoxyphenyl)methyl]-N-methyl-4-quinolin-2-ylsulfanylbutanamide
CID 46234651
2-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 51099203

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (CID 46234490) is N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is CN(Cc1ccccc1O)C(=O)CCCSc1ccc(O)cc1.
What is the InChIKey of N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The InChIKey is KHVJGQVRPFEFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-19(13-14-5-2-3-6-17(14)21)18(22)7-4-12-23-16-10-8-15(20)9-11-16/h2-3,5-6,8-11,20-21H,4,7,12-13H2,1H3.
What are the key properties of N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide has a molecular weight of 331.44 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 46234490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).