3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride

C14H18ClNO4S — CID 65372090

IUPAC3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride
SMILESCOC1CCN(C(=O)c2cc(C)cc(S(=O)(=O)Cl)c2)CC1
InChIInChI=1S/C14H18ClNO4S/c1-10-7-11(9-13(8-10)21(15,18)19)14(17)16-5-3-12(20-2)4-6-16/h7-9,12H,3-6H2,1-2H3
InChIKeyKORQISCZBAVPHV-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.17
Rot. Bonds3

About 3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride

3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride (PubChem CID 65372090) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride
PubChem CID65372090
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride
SMILESCOC1CCN(C(=O)c2cc(C)cc(S(=O)(=O)Cl)c2)CC1
InChIInChI=1S/C14H18ClNO4S/c1-10-7-11(9-13(8-10)21(15,18)19)14(17)16-5-3-12(20-2)4-6-16/h7-9,12H,3-6H2,1-2H3
InChIKeyKORQISCZBAVPHV-UHFFFAOYSA-N
XLogP2.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dihydroxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 113355600
(4-methoxypiperidin-1-yl)-(3-methyl-5-piperidin-4-ylphenyl)methanone
CID 165436191
3-chloro-5-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65366949
3-bromo-5-(4-ethylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65370791
(4-methoxypiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63189041
2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride
CID 103540871
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
(3-chloro-4-iodophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103734767
3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540928
(3-amino-4-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372645
(4-bromo-3-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 112705709
(3-chloro-4-hydroxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216506

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride?
The IUPAC name of 3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride (CID 65372090) is 3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride is COC1CCN(C(=O)c2cc(C)cc(S(=O)(=O)Cl)c2)CC1.
What is the InChIKey of 3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride?
The InChIKey is KORQISCZBAVPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-10-7-11(9-13(8-10)21(15,18)19)14(17)16-5-3-12(20-2)4-6-16/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride?
3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride has a molecular weight of 331.82 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 65372090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).