4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one

C21H29ClN2O2S — CID 112767137

IUPAC4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCSc1ccc(Cl)cc1)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C21H29ClN2O2S/c22-18-6-8-19(9-7-18)27-16-4-5-20(25)23-14-10-17(11-15-23)21(26)24-12-2-1-3-13-24/h6-9,17H,1-5,10-16H2
InChIKeyBOFVKNCOCHFAES-UHFFFAOYSA-N
MW409.00 g/mol
LogP4.46
Rot. Bonds6

About 4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one

4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one (PubChem CID 112767137) has the molecular formula C21H29ClN2O2S and a molecular weight of 409.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one
PubChem CID112767137
Molecular FormulaC21H29ClN2O2S
Molecular Weight409.00 g/mol
Exact Mass408.16
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCSc1ccc(Cl)cc1)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C21H29ClN2O2S/c22-18-6-8-19(9-7-18)27-16-4-5-20(25)23-14-10-17(11-15-23)21(26)24-12-2-1-3-13-24/h6-9,17H,1-5,10-16H2
InChIKeyBOFVKNCOCHFAES-UHFFFAOYSA-N
XLogP4.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.00
LogP ≤ 54.46
H-Bond Donors ≤ 50
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 4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one (CID 112767137) is 4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one is O=C(CCCSc1ccc(Cl)cc1)N1CCC(C(=O)N2CCCCC2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The InChIKey is BOFVKNCOCHFAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2S/c22-18-6-8-19(9-7-18)27-16-4-5-20(25)23-14-10-17(11-15-23)21(26)24-12-2-1-3-13-24/h6-9,17H,1-5,10-16H2.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one?
4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one has a molecular weight of 409.00 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 112767137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).