2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride

C14H18ClNO3S — CID 65372321

IUPAC2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCc1cc(C(=O)N2CCC(C)C2)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C14H18ClNO3S/c1-9-4-5-16(8-9)14(17)12-6-10(2)11(3)13(7-12)20(15,18)19/h6-7,9H,4-5,8H2,1-3H3
InChIKeyZIONGQZLEMCBHM-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.71
Rot. Bonds2

About 2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride

2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride (PubChem CID 65372321) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
PubChem CID65372321
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
SMILESCc1cc(C(=O)N2CCC(C)C2)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C14H18ClNO3S/c1-9-4-5-16(8-9)14(17)12-6-10(2)11(3)13(7-12)20(15,18)19/h6-7,9H,4-5,8H2,1-3H3
InChIKeyZIONGQZLEMCBHM-UHFFFAOYSA-N
XLogP2.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-methyl-5-(3-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65368020
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 17466177
2-methyl-5-[(3R)-3-methylpyrrolidine-1-carbonyl]furan-3-sulfonyl chloride
CID 98113238
3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 65388971
2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride
CID 103540871
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 119412777
3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
CID 81479645
azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55382126
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 119486602
N,N,2,3-tetramethyl-5-[(2R)-2-methylmorpholine-4-carbonyl]benzenesulfonamide
CID 42000467
5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 119638653
3-methyl-4-(3-methylpyrrolidine-1-carbonyl)thiophene-2-sulfonyl chloride
CID 79808382

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The IUPAC name of 2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride (CID 65372321) is 2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride.
What is the SMILES notation for 2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The canonical SMILES for 2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride is Cc1cc(C(=O)N2CCC(C)C2)cc(S(=O)(=O)Cl)c1C.
What is the InChIKey of 2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
The InChIKey is ZIONGQZLEMCBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-9-4-5-16(8-9)14(17)12-6-10(2)11(3)13(7-12)20(15,18)19/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride?
2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride has a molecular weight of 315.82 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride is sourced from PubChem (CID 65372321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).