N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide

C22H25ClN2O3S — CID 108554712

IUPACN-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide
SMILESO=C(NC1CCN(C(=O)CCCOc2ccccc2Cl)CC1)c1ccccc1S
InChIInChI=1S/C22H25ClN2O3S/c23-18-7-2-3-8-19(18)28-15-5-10-21(26)25-13-11-16(12-14-25)24-22(27)17-6-1-4-9-20(17)29/h1-4,6-9,16,29H,5,10-15H2,(H,24,27)
InChIKeyVNDYPBLBIFAVOY-UHFFFAOYSA-N
MW432.97 g/mol
LogP4.21
Rot. Bonds7

About N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide

N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide (PubChem CID 108554712) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide
PubChem CID108554712
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC NameN-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide
SMILESO=C(NC1CCN(C(=O)CCCOc2ccccc2Cl)CC1)c1ccccc1S
InChIInChI=1S/C22H25ClN2O3S/c23-18-7-2-3-8-19(18)28-15-5-10-21(26)25-13-11-16(12-14-25)24-22(27)17-6-1-4-9-20(17)29/h1-4,6-9,16,29H,5,10-15H2,(H,24,27)
InChIKeyVNDYPBLBIFAVOY-UHFFFAOYSA-N
XLogP4.21
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxamide
CID 49488608
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108565449
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 108565468
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-ethylbutanamide
CID 108555612
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 108555450
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]pyrazine-2-carboxamide
CID 108557401
4-(2-chlorophenoxy)-N-(1-propanoylpiperidin-4-yl)butanamide
CID 108553694
2-chloro-N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 108550822
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 108555027
2,5-dichloro-N-[1-[4-(2-methylphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 108554600
2-fluoro-N-[1-[4-(2-methylphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 108549364
4-(2-chlorophenoxy)-N-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]butanamide
CID 108561216

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide?
The IUPAC name of N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide (CID 108554712) is N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide.
What is the SMILES notation for N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide?
The canonical SMILES for N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide is O=C(NC1CCN(C(=O)CCCOc2ccccc2Cl)CC1)c1ccccc1S.
What is the InChIKey of N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide?
The InChIKey is VNDYPBLBIFAVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c23-18-7-2-3-8-19(18)28-15-5-10-21(26)25-13-11-16(12-14-25)24-22(27)17-6-1-4-9-20(17)29/h1-4,6-9,16,29H,5,10-15H2,(H,24,27).
What are the key properties of N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide?
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide has a molecular weight of 432.97 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-sulfanylbenzamide is sourced from PubChem (CID 108554712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).