4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide

C21H26ClNO3S — CID 95091662

IUPAC4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide
SMILESCOc1ccc(CCCNC(=O)CCCSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H26ClNO3S/c1-25-19-12-7-16(15-20(19)26-2)5-3-13-23-21(24)6-4-14-27-18-10-8-17(22)9-11-18/h7-12,15H,3-6,13-14H2,1-2H3,(H,23,24)
InChIKeyJMRPQYPVNARABB-UHFFFAOYSA-N
MW407.96 g/mol
LogP4.98
Rot. Bonds11

About 4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide (PubChem CID 95091662) has the molecular formula C21H26ClNO3S and a molecular weight of 407.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide
PubChem CID95091662
Molecular FormulaC21H26ClNO3S
Molecular Weight407.96 g/mol
Exact Mass407.13
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide
SMILESCOc1ccc(CCCNC(=O)CCCSc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H26ClNO3S/c1-25-19-12-7-16(15-20(19)26-2)5-3-13-23-21(24)6-4-14-27-18-10-8-17(22)9-11-18/h7-12,15H,3-6,13-14H2,1-2H3,(H,23,24)
InChIKeyJMRPQYPVNARABB-UHFFFAOYSA-N
XLogP4.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.96
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 95091670
3-(2,6-dichlorophenyl)-N-[3-(3,4-dimethoxyphenyl)propyl]propanamide
CID 100603372
N-(3-aminopropyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28754050
3-(4-chlorophenyl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 9483295
3-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2634604
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanediamide
CID 19860206
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
2-(4-chlorophenoxy)-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide
CID 132659526
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(methylamino)acetamide
CID 119754650
4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500449
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221096
2-(4-chlorophenyl)-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]acetamide
CID 108575203

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide (CID 95091662) is 4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide is COc1ccc(CCCNC(=O)CCCSc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide?
The InChIKey is JMRPQYPVNARABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO3S/c1-25-19-12-7-16(15-20(19)26-2)5-3-13-23-21(24)6-4-14-27-18-10-8-17(22)9-11-18/h7-12,15H,3-6,13-14H2,1-2H3,(H,23,24).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide has a molecular weight of 407.96 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide is sourced from PubChem (CID 95091662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).