N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide

C18H18Cl2F2N2O3S — CID 71456779

IUPACN-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(CCOc2cc(Cl)ccc2Cl)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H18Cl2F2N2O3S/c19-12-1-3-15(20)18(9-12)27-8-7-24-6-5-13(11-24)23-28(25,26)14-2-4-16(21)17(22)10-14/h1-4,9-10,13,23H,5-8,11H2
InChIKeyNRMOTQGINKBFRC-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.70
Rot. Bonds7

About N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide

N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 71456779) has the molecular formula C18H18Cl2F2N2O3S and a molecular weight of 451.32 g/mol. Its IUPAC name is N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide
PubChem CID71456779
Molecular FormulaC18H18Cl2F2N2O3S
Molecular Weight451.32 g/mol
Exact Mass450.04
IUPAC NameN-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(CCOc2cc(Cl)ccc2Cl)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H18Cl2F2N2O3S/c19-12-1-3-15(20)18(9-12)27-8-7-24-6-5-13(11-24)23-28(25,26)14-2-4-16(21)17(22)10-14/h1-4,9-10,13,23H,5-8,11H2
InChIKeyNRMOTQGINKBFRC-UHFFFAOYSA-N
XLogP3.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 71453279
3,4-difluoro-N-[1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71455001
4-fluoro-N-[1-(2-phenoxyethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 71456782
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
3-chloro-2-fluoro-N-[(3S)-1-[2-(2-propan-2-yloxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 134153796
5-chloro-2-fluoro-N-[(3R)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 134157402
N-[1-[2-(2-chlorophenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 18137015

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide (CID 71456779) is N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide is O=S(=O)(NC1CCN(CCOc2cc(Cl)ccc2Cl)C1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is NRMOTQGINKBFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F2N2O3S/c19-12-1-3-15(20)18(9-12)27-8-7-24-6-5-13(11-24)23-28(25,26)14-2-4-16(21)17(22)10-14/h1-4,9-10,13,23H,5-8,11H2.
What are the key properties of N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide?
N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide has a molecular weight of 451.32 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrolidin-3-yl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 71456779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).