4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide

C19H23BrN2O3S — CID 90608958

IUPAC4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
SMILESCOc1ccc(C2CCCN2CCNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H23BrN2O3S/c1-25-17-8-4-15(5-9-17)19-3-2-13-22(19)14-12-21-26(23,24)18-10-6-16(20)7-11-18/h4-11,19,21H,2-3,12-14H2,1H3
InChIKeyAKDTZYQQHUUHQH-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.57
Rot. Bonds7

About 4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide

4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide (PubChem CID 90608958) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is 4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
PubChem CID90608958
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC Name4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
SMILESCOc1ccc(C2CCCN2CCNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H23BrN2O3S/c1-25-17-8-4-15(5-9-17)19-3-2-13-22(19)14-12-21-26(23,24)18-10-6-16(20)7-11-18/h4-11,19,21H,2-3,12-14H2,1H3
InChIKeyAKDTZYQQHUUHQH-UHFFFAOYSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90609012
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide
CID 90608952
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide
CID 90608973
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide
CID 52504509
N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 35592625
2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane
CID 86779105
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
phenyl 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]ethanesulfonate
CID 97016298
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-phenoxypropanamide
CID 71801308
2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-propylacetamide
CID 47117656

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide (CID 90608958) is 4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide is COc1ccc(C2CCCN2CCNS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide?
The InChIKey is AKDTZYQQHUUHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-25-17-8-4-15(5-9-17)19-3-2-13-22(19)14-12-21-26(23,24)18-10-6-16(20)7-11-18/h4-11,19,21H,2-3,12-14H2,1H3.
What are the key properties of 4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide?
4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 439.38 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 90608958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).