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

C18H20ClNO2S — CID 46233830

IUPACN-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C18H20ClNO2S/c1-20(13-14-4-6-15(19)7-5-14)18(22)3-2-12-23-17-10-8-16(21)9-11-17/h4-11,21H,2-3,12-13H2,1H3
InChIKeyCFVDCRXZUOWACK-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.58
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (PubChem CID 46233830) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
PubChem CID46233830
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C18H20ClNO2S/c1-20(13-14-4-6-15(19)7-5-14)18(22)3-2-12-23-17-10-8-16(21)9-11-17/h4-11,21H,2-3,12-13H2,1H3
InChIKeyCFVDCRXZUOWACK-UHFFFAOYSA-N
XLogP4.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233831
N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46234490
methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate
CID 43407471
4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide
CID 78843977
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 100590851
2-(4-acetamidophenyl)sulfanyl-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 4790020
4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 66679326
2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid
CID 43092152
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132677022
N-[[2-(4-benzylpiperazin-1-yl)phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 66680050
N-[(4-chlorophenyl)methyl]-4-hydroxy-N-methylbenzamide
CID 60628298

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (CID 46233830) is N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is CN(Cc1ccc(Cl)cc1)C(=O)CCCSc1ccc(O)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The InChIKey is CFVDCRXZUOWACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-20(13-14-4-6-15(19)7-5-14)18(22)3-2-12-23-17-10-8-16(21)9-11-17/h4-11,21H,2-3,12-13H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide has a molecular weight of 349.88 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 46233830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).