2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride

C13H16ClNO4S — CID 20982776

IUPAC2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c1-19-12-6-5-10(9-11(12)13(14)16)20(17,18)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyBKAUVBSBKYURKN-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.25
Rot. Bonds4

About 2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride

2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride (PubChem CID 20982776) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
PubChem CID20982776
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c1-19-12-6-5-10(9-11(12)13(14)16)20(17,18)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyBKAUVBSBKYURKN-UHFFFAOYSA-N
XLogP2.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
5-(azepan-1-ylsulfonyl)-2-methoxy-N,N-dimethylbenzamide
CID 7971089
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
N,N-diethyl-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28590980
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7964116
N-cyclooctyl-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590964
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56544019
(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16568706
5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821
N-(2,6-dichlorophenyl)-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590971

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride?
The IUPAC name of 2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride (CID 20982776) is 2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride?
The canonical SMILES for 2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride is COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Cl.
What is the InChIKey of 2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride?
The InChIKey is BKAUVBSBKYURKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-19-12-6-5-10(9-11(12)13(14)16)20(17,18)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride?
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride has a molecular weight of 317.79 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride is sourced from PubChem (CID 20982776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).