3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

C19H23ClN2O3S2 — CID 71451458

IUPAC3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCSc1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C19H23ClN2O3S2/c1-26-19-8-3-2-7-18(19)25-12-11-22-10-9-16(14-22)21-27(23,24)17-6-4-5-15(20)13-17/h2-8,13,16,21H,9-12,14H2,1H3
InChIKeyKGZLHIUAOKRDKJ-UHFFFAOYSA-N
MW426.99 g/mol
LogP3.49
Rot. Bonds8

About 3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 71451458) has the molecular formula C19H23ClN2O3S2 and a molecular weight of 426.99 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID71451458
Molecular FormulaC19H23ClN2O3S2
Molecular Weight426.99 g/mol
Exact Mass426.08
IUPAC Name3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCSc1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C19H23ClN2O3S2/c1-26-19-8-3-2-7-18(19)25-12-11-22-10-9-16(14-22)21-27(23,24)17-6-4-5-15(20)13-17/h2-8,13,16,21H,9-12,14H2,1H3
InChIKeyKGZLHIUAOKRDKJ-UHFFFAOYSA-N
XLogP3.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[1-(2-phenoxyethyl)pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 71449642
3-chloro-N-[[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
CID 71451455
3-chloro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71453281
5-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 71458623
5-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 71458625
4-fluoro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71458652
5-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 134138730
5-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 134140774
3-chloro-2-fluoro-N-[(3R)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 134143620
5-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 134145993
3-chloro-2-fluoro-N-[(3S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 134148248
3-chloro-2-fluoro-N-[(3R)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 134149564

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (CID 71451458) is 3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is CSc1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of 3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is KGZLHIUAOKRDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S2/c1-26-19-8-3-2-7-18(19)25-12-11-22-10-9-16(14-22)21-27(23,24)17-6-4-5-15(20)13-17/h2-8,13,16,21H,9-12,14H2,1H3.
What are the key properties of 3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 426.99 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 71451458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).