4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide

C22H29BrN2O3S — CID 6735510

IUPAC4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide
SMILESCCOc1ccccc1CN1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2CC)C1
InChIInChI=1S/C22H29BrN2O3S/c1-4-17-14-19(23)10-11-22(17)29(26,27)24(3)20-12-13-25(16-20)15-18-8-6-7-9-21(18)28-5-2/h6-11,14,20H,4-5,12-13,15-16H2,1-3H3
InChIKeyGTONTHBUMYPHGW-UHFFFAOYSA-N
MW481.46 g/mol
LogP4.31
Rot. Bonds8

About 4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide

4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide (PubChem CID 6735510) has the molecular formula C22H29BrN2O3S and a molecular weight of 481.46 g/mol. Its IUPAC name is 4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide
PubChem CID6735510
Molecular FormulaC22H29BrN2O3S
Molecular Weight481.46 g/mol
Exact Mass480.11
IUPAC Name4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide
SMILESCCOc1ccccc1CN1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2CC)C1
InChIInChI=1S/C22H29BrN2O3S/c1-4-17-14-19(23)10-11-22(17)29(26,27)24(3)20-12-13-25(16-20)15-18-8-6-7-9-21(18)28-5-2/h6-11,14,20H,4-5,12-13,15-16H2,1-3H3
InChIKeyGTONTHBUMYPHGW-UHFFFAOYSA-N
XLogP4.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(2-ethoxyphenyl)methyl]-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
CID 129335431
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 77094318
5-bromo-N-cyclohexyl-2-ethoxy-N-methylbenzenesulfonamide
CID 2428075
5-bromo-2-ethoxy-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606983
[1-[(2-ethoxyphenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114959752
3-[[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-methylamino]propan-1-ol
CID 111381460
5-bromo-2-ethoxy-N-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 63644419
4-[(2-ethoxyphenyl)methyl]-1,4-diazabicyclo[3.2.1]octane
CID 154772261
2,4-difluoro-N-methyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 6737319
[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]methanamine
CID 54793651
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
N-(2-bromophenyl)-1-[(2-ethoxyphenyl)methyl]piperidin-4-amine
CID 4568305

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide (CID 6735510) is 4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide is CCOc1ccccc1CN1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2CC)C1.
What is the InChIKey of 4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide?
The InChIKey is GTONTHBUMYPHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O3S/c1-4-17-14-19(23)10-11-22(17)29(26,27)24(3)20-12-13-25(16-20)15-18-8-6-7-9-21(18)28-5-2/h6-11,14,20H,4-5,12-13,15-16H2,1-3H3.
What are the key properties of 4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide?
4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide has a molecular weight of 481.46 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 6735510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).