2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride

C13H16ClNO3S — CID 20982783

IUPAC2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Cl
InChIInChI=1S/C13H16ClNO3S/c1-10-5-6-11(9-12(10)13(14)16)19(17,18)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyOSWTZYZSFHNXLB-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.55
Rot. Bonds3

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

2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride (PubChem CID 20982783) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
PubChem CID20982783
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Cl
InChIInChI=1S/C13H16ClNO3S/c1-10-5-6-11(9-12(10)13(14)16)19(17,18)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyOSWTZYZSFHNXLB-UHFFFAOYSA-N
XLogP2.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 20982775
2-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,4-triazol-4-yl)benzamide
CID 2344795
N-(3,5-dimethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 29176549
2-methyl-5-piperidin-1-ylsulfonyl-N,N-dipropylbenzamide
CID 55347248
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753
N-(3,5-dimethylphenyl)-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26696294
5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide
CID 53281813
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
(2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16546311
2-methyl-N-(4-methylpiperazin-4-ium-1-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2336259

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride?
The IUPAC name of 2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride (CID 20982783) is 2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride.
What is the SMILES notation for 2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride?
The canonical SMILES for 2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Cl.
What is the InChIKey of 2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride?
The InChIKey is OSWTZYZSFHNXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-10-5-6-11(9-12(10)13(14)16)19(17,18)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride?
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride has a molecular weight of 301.80 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride is sourced from PubChem (CID 20982783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).