(3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride

C9H16ClNO3S — CID 58964387

IUPAC(3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride
SMILESCC(=O)C1(CS(=O)(=O)Cl)CCCN(C)C1
InChIInChI=1S/C9H16ClNO3S/c1-8(12)9(7-15(10,13)14)4-3-5-11(2)6-9/h3-7H2,1-2H3
InChIKeyDJPZTUALOJJILI-UHFFFAOYSA-N
MW253.75 g/mol
LogP0.86
Rot. Bonds3

About (3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride

(3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride (PubChem CID 58964387) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is (3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride.

Molecular Properties

Compound Name(3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride
PubChem CID58964387
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC Name(3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride
SMILESCC(=O)C1(CS(=O)(=O)Cl)CCCN(C)C1
InChIInChI=1S/C9H16ClNO3S/c1-8(12)9(7-15(10,13)14)4-3-5-11(2)6-9/h3-7H2,1-2H3
InChIKeyDJPZTUALOJJILI-UHFFFAOYSA-N
XLogP0.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid
CID 22646698
3-hydroxy-1-methylpiperidine-3-sulfonic acid
CID 103574051
1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid
CID 115028358
2-(3-hydroxy-1-methylpiperidin-3-yl)acetic acid
CID 80503158
1-[4-(aminomethyl)-1-methylpiperidin-4-yl]ethanone
CID 178047336
2-(3-amino-1-methylpiperidin-3-yl)acetamide
CID 83682898
2-(3-fluoro-1-methylpiperidin-3-yl)acetic acid
CID 83816582
1-(1,3-dimethylpiperidin-3-yl)propan-1-one;ethane
CID 178173613
4-hydroxy-1-methylazepane-4-sulfonic acid
CID 103573942
(3S)-3-ethyl-1-methylpiperidin-3-ol
CID 177186761
2-(3-amino-1-methylpiperidin-3-yl)acetate
CID 86649846
(3S)-3-(aminomethyl)-1-methylpiperidin-3-ol
CID 94998579

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride?
The IUPAC name of (3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride (CID 58964387) is (3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride.
What is the SMILES notation for (3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride?
The canonical SMILES for (3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride is CC(=O)C1(CS(=O)(=O)Cl)CCCN(C)C1.
What is the InChIKey of (3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride?
The InChIKey is DJPZTUALOJJILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c1-8(12)9(7-15(10,13)14)4-3-5-11(2)6-9/h3-7H2,1-2H3.
What are the key properties of (3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride?
(3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride has a molecular weight of 253.75 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-1-methylpiperidin-3-yl)methanesulfonyl chloride is sourced from PubChem (CID 58964387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).