2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride

C13H15Cl2NO4S — CID 103540871

IUPAC2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride
SMILESCOC1CCN(C(=O)c2cc(C)c(Cl)c(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C13H15Cl2NO4S/c1-8-5-9(6-11(12(8)14)21(15,18)19)13(17)16-4-3-10(7-16)20-2/h5-6,10H,3-4,7H2,1-2H3
InChIKeyNKGFYOXETGUYOQ-UHFFFAOYSA-N
MW352.24 g/mol
LogP2.44
Rot. Bonds3

About 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride

2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride (PubChem CID 103540871) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride
PubChem CID103540871
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride
SMILESCOC1CCN(C(=O)c2cc(C)c(Cl)c(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C13H15Cl2NO4S/c1-8-5-9(6-11(12(8)14)21(15,18)19)13(17)16-4-3-10(7-16)20-2/h5-6,10H,3-4,7H2,1-2H3
InChIKeyNKGFYOXETGUYOQ-UHFFFAOYSA-N
XLogP2.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide
CID 103540992
2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65372321
2-fluoro-5-(3-methoxypiperidine-1-carbonyl)benzenesulfonyl chloride
CID 102970898
(2-tert-butyl-6-chloro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532700
3-(4-methoxypiperidine-1-carbonyl)-5-methylbenzenesulfonyl chloride
CID 65372090
(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533788
2-bromo-5-fluoro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540926
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540919
2,4-dichloro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540948
2-fluoro-3-methyl-5-(3-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65368020
2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 108754234
3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540928

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride?
The IUPAC name of 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride (CID 103540871) is 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride is COC1CCN(C(=O)c2cc(C)c(Cl)c(S(=O)(=O)Cl)c2)C1.
What is the InChIKey of 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride?
The InChIKey is NKGFYOXETGUYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c1-8-5-9(6-11(12(8)14)21(15,18)19)13(17)16-4-3-10(7-16)20-2/h5-6,10H,3-4,7H2,1-2H3.
What are the key properties of 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride?
2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride has a molecular weight of 352.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 103540871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).