2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride

C13H15Cl2NO3S — CID 79187613

IUPAC2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCC1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)Cl)c2)CC1C
InChIInChI=1S/C13H15Cl2NO3S/c1-8-6-16(7-9(8)2)13(17)10-3-4-11(14)12(5-10)20(15,18)19/h3-5,8-9H,6-7H2,1-2H3
InChIKeyQLGKYUSRZGIEMD-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.00
Rot. Bonds2

About 2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride

2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride (PubChem CID 79187613) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is 2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
PubChem CID79187613
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Name2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCC1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)Cl)c2)CC1C
InChIInChI=1S/C13H15Cl2NO3S/c1-8-6-16(7-9(8)2)13(17)10-3-4-11(14)12(5-10)20(15,18)19/h3-5,8-9H,6-7H2,1-2H3
InChIKeyQLGKYUSRZGIEMD-UHFFFAOYSA-N
XLogP3.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-ethylbenzenesulfonyl chloride
CID 79179610
3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
CID 81479645
(4-chloro-3-methylsulfonylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 26773669
2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid
CID 64603749
(3,4-dichlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3339174
(3,4-dichlorophenyl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7724523
(3,4-dichlorophenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 7722716
2-chloro-5-(3,5-dimethylpiperidine-1-carbonyl)-N-methoxy-N-methylbenzenesulfonamide
CID 51204778
(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029528
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
(4-amino-3,5-dichlorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 82832883

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The IUPAC name of 2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride (CID 79187613) is 2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The canonical SMILES for 2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride is CC1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)Cl)c2)CC1C.
What is the InChIKey of 2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The InChIKey is QLGKYUSRZGIEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-8-6-16(7-9(8)2)13(17)10-3-4-11(14)12(5-10)20(15,18)19/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride has a molecular weight of 336.24 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride is sourced from PubChem (CID 79187613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).