2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide

C13H17ClN2O4S — CID 103540992

IUPAC2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide
SMILESCOC1CCN(C(=O)c2cc(C)c(Cl)c(S(N)(=O)=O)c2)C1
InChIInChI=1S/C13H17ClN2O4S/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,(H2,15,18,19)
InChIKeyRJMMKPFZAKUMDB-UHFFFAOYSA-N
MW332.81 g/mol
LogP1.16
Rot. Bonds3

About 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide

2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide (PubChem CID 103540992) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide
PubChem CID103540992
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide
SMILESCOC1CCN(C(=O)c2cc(C)c(Cl)c(S(N)(=O)=O)c2)C1
InChIInChI=1S/C13H17ClN2O4S/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,(H2,15,18,19)
InChIKeyRJMMKPFZAKUMDB-UHFFFAOYSA-N
XLogP1.16
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonyl chloride
CID 103540871
2,4-dichloro-3-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540948
4-chloro-2-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103541001
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 119412777
(2-tert-butyl-6-chloro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532700
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 119486602
2-bromo-4-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103540977
(3-chloro-4-iodophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533788
5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 119638653
3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 65388971
(2-amino-6-tert-butyl-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103538399
2,3-dimethyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65372321

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide (CID 103540992) is 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide is COC1CCN(C(=O)c2cc(C)c(Cl)c(S(N)(=O)=O)c2)C1.
What is the InChIKey of 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide?
The InChIKey is RJMMKPFZAKUMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/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,(H2,15,18,19).
What are the key properties of 2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide?
2-chloro-5-(3-methoxypyrrolidine-1-carbonyl)-3-methylbenzenesulfonamide has a molecular weight of 332.81 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 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-methylbenzenesulfonamide is sourced from PubChem (CID 103540992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).