3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride

C13H16ClNO3S — CID 63217868

IUPAC3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCC1(C)CCCN1C(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16ClNO3S/c1-13(2)7-4-8-15(13)12(16)10-5-3-6-11(9-10)19(14,17)18/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeySUMMPSGVFDEQJO-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.63
Rot. Bonds2

About 3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride

3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride (PubChem CID 63217868) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
PubChem CID63217868
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCC1(C)CCCN1C(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16ClNO3S/c1-13(2)7-4-8-15(13)12(16)10-5-3-6-11(9-10)19(14,17)18/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeySUMMPSGVFDEQJO-UHFFFAOYSA-N
XLogP2.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,2-dimethylpyrrolidin-1-yl)-(4-hydroxyphenyl)methanone
CID 63218627
3-chlorosulfonylbenzoic acid;hydrochloride
CID 87060062
4-(2,2-dimethylpyrrolidine-1-carbonyl)pyridine-2-carboxylic acid
CID 113263155
[2-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 115266990
(3,3-dimethylmorpholin-4-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 110353758
3-[(1-ethylcyclobutyl)carbamoyl]benzenesulfonyl chloride
CID 113488782
5-(2,2-dimethylpyrrolidine-1-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 65387902
2,3-dihydro-1H-indol-5-yl-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 63217542
N,N-dimethyl-3-(2,5,5-trimethylmorpholine-4-carbonyl)benzenesulfonamide
CID 110353783
ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate
CID 110823502
[3-chloro-4-(4-hydroxybut-1-ynyl)phenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 81292722
4-chloro-3-(2,2-dimethylpyrrolidine-1-carbonyl)-5-fluorobenzenesulfonamide
CID 81453574

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The IUPAC name of 3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride (CID 63217868) is 3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The canonical SMILES for 3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride is CC1(C)CCCN1C(=O)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The InChIKey is SUMMPSGVFDEQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-13(2)7-4-8-15(13)12(16)10-5-3-6-11(9-10)19(14,17)18/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of 3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride has a molecular weight of 301.79 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride is sourced from PubChem (CID 63217868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).