3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide

C15H22ClNO2S — CID 2207240

IUPAC3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide
SMILESCC(C)OCCCNC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2S/c1-12(2)19-10-3-9-17-15(18)8-11-20-14-6-4-13(16)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyDUFVWAOQDVVBND-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.75
Rot. Bonds9

About 3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide

3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide (PubChem CID 2207240) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide
PubChem CID2207240
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide
SMILESCC(C)OCCCNC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2S/c1-12(2)19-10-3-9-17-15(18)8-11-20-14-6-4-13(16)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyDUFVWAOQDVVBND-UHFFFAOYSA-N
XLogP3.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide (CID 2207240) is 3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide is CC(C)OCCCNC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide?
The InChIKey is DUFVWAOQDVVBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-12(2)19-10-3-9-17-15(18)8-11-20-14-6-4-13(16)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide?
3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide has a molecular weight of 315.87 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)propanamide is sourced from PubChem (CID 2207240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).