4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide

C20H18ClN3O2S — CID 60549417

IUPAC4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)Nc1ccc(Oc2ncccn2)cc1
InChIInChI=1S/C20H18ClN3O2S/c21-15-4-10-18(11-5-15)27-14-1-3-19(25)24-16-6-8-17(9-7-16)26-20-22-12-2-13-23-20/h2,4-13H,1,3,14H2,(H,24,25)
InChIKeyGRGSIKOWANOXRO-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.43
Rot. Bonds8

About 4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide

4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide (PubChem CID 60549417) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide
PubChem CID60549417
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)Nc1ccc(Oc2ncccn2)cc1
InChIInChI=1S/C20H18ClN3O2S/c21-15-4-10-18(11-5-15)27-14-1-3-19(25)24-16-6-8-17(9-7-16)26-20-22-12-2-13-23-20/h2,4-13H,1,3,14H2,(H,24,25)
InChIKeyGRGSIKOWANOXRO-UHFFFAOYSA-N
XLogP5.43
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)acetamide
CID 55921251
3-phenylsulfanyl-N-(4-pyrimidin-2-yloxyphenyl)propanamide
CID 55834610
N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086497
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 41272367
1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-(4-pyrimidin-2-yloxyphenyl)urea
CID 87044681
N-(4-aminophenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 28555537
3-(4-chlorophenyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide
CID 43430717
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019
4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194
5-chloro-2-fluoro-N-(4-pyrimidin-2-yloxyphenyl)benzamide
CID 47051311
N-(4-butylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257472

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide (CID 60549417) is 4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide is O=C(CCCSc1ccc(Cl)cc1)Nc1ccc(Oc2ncccn2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide?
The InChIKey is GRGSIKOWANOXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-15-4-10-18(11-5-15)27-14-1-3-19(25)24-16-6-8-17(9-7-16)26-20-22-12-2-13-23-20/h2,4-13H,1,3,14H2,(H,24,25).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide?
4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide has a molecular weight of 399.90 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide is sourced from PubChem (CID 60549417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).