3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide

C20H25BrN2O4S — CID 55353294

IUPAC3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCOc1cccc(C(CNS(=O)(=O)c2ccc(OC)c(Br)c2)N2CCCC2)c1
InChIInChI=1S/C20H25BrN2O4S/c1-26-16-7-5-6-15(12-16)19(23-10-3-4-11-23)14-22-28(24,25)17-8-9-20(27-2)18(21)13-17/h5-9,12-13,19,22H,3-4,10-11,14H2,1-2H3
InChIKeyPMSFWDSTPDJVPV-UHFFFAOYSA-N
MW469.40 g/mol
LogP3.58
Rot. Bonds8

About 3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide

3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (PubChem CID 55353294) has the molecular formula C20H25BrN2O4S and a molecular weight of 469.40 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
PubChem CID55353294
Molecular FormulaC20H25BrN2O4S
Molecular Weight469.40 g/mol
Exact Mass468.07
IUPAC Name3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCOc1cccc(C(CNS(=O)(=O)c2ccc(OC)c(Br)c2)N2CCCC2)c1
InChIInChI=1S/C20H25BrN2O4S/c1-26-16-7-5-6-15(12-16)19(23-10-3-4-11-23)14-22-28(24,25)17-8-9-20(27-2)18(21)13-17/h5-9,12-13,19,22H,3-4,10-11,14H2,1-2H3
InChIKeyPMSFWDSTPDJVPV-UHFFFAOYSA-N
XLogP3.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-diethoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55386939
3-bromo-4-methoxy-N-(2-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 112727228
2,6-difluoro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 134017321
1-acetyl-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 55508575
4-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16553768
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55352494
3-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 31481673
3-bromo-4-methoxy-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 32945181
N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 92614256
3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828884
4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide
CID 55565133
3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide
CID 31827596

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (CID 55353294) is 3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is COc1cccc(C(CNS(=O)(=O)c2ccc(OC)c(Br)c2)N2CCCC2)c1.
What is the InChIKey of 3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The InChIKey is PMSFWDSTPDJVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O4S/c1-26-16-7-5-6-15(12-16)19(23-10-3-4-11-23)14-22-28(24,25)17-8-9-20(27-2)18(21)13-17/h5-9,12-13,19,22H,3-4,10-11,14H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide has a molecular weight of 469.40 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is sourced from PubChem (CID 55353294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).