5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride

C13H15Cl2NO4S — CID 65372499

IUPAC5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCOc1c(C(=O)N2CCCC2C)cc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H15Cl2NO4S/c1-8-4-3-5-16(8)13(17)10-6-9(14)7-11(12(10)20-2)21(15,18)19/h6-8H,3-5H2,1-2H3
InChIKeyTTZOCPDPQQFRCS-UHFFFAOYSA-N
MW352.24 g/mol
LogP2.90
Rot. Bonds3

About 5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride

5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride (PubChem CID 65372499) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
PubChem CID65372499
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCOc1c(C(=O)N2CCCC2C)cc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H15Cl2NO4S/c1-8-4-3-5-16(8)13(17)10-6-9(14)7-11(12(10)20-2)21(15,18)19/h6-8H,3-5H2,1-2H3
InChIKeyTTZOCPDPQQFRCS-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 65388192
2,5-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65370004
(5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 95732317
(5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 50882740
(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717
2,5-difluoro-3-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65369072
5-chloro-2-methoxy-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368556
3-chloro-5-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65369073
(4-chloro-2-hydroxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 60975104
5-chloro-2-fluoro-3-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367301
2-methyl-5-(2-methylpiperidine-1-carbonyl)thiophene-3-sulfonyl chloride
CID 112676691
(5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 50883098

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The IUPAC name of 5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride (CID 65372499) is 5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride.
What is the SMILES notation for 5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The canonical SMILES for 5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride is COc1c(C(=O)N2CCCC2C)cc(Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The InChIKey is TTZOCPDPQQFRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c1-8-4-3-5-16(8)13(17)10-6-9(14)7-11(12(10)20-2)21(15,18)19/h6-8H,3-5H2,1-2H3.
What are the key properties of 5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride has a molecular weight of 352.24 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride is sourced from PubChem (CID 65372499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).