2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide

C18H28BrN3O3S2 — CID 167940069

IUPAC2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide
SMILESCOCCN1CCC(CNS(=O)(=O)c2ccc(N3CC(SC)C3)cc2Br)C1
InChIInChI=1S/C18H28BrN3O3S2/c1-25-8-7-21-6-5-14(11-21)10-20-27(23,24)18-4-3-15(9-17(18)19)22-12-16(13-22)26-2/h3-4,9,14,16,20H,5-8,10-13H2,1-2H3
InChIKeyIZAKTBGEGJNWKP-UHFFFAOYSA-N
MW478.48 g/mol
LogP2.25
Rot. Bonds9

About 2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide

2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide (PubChem CID 167940069) has the molecular formula C18H28BrN3O3S2 and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide
PubChem CID167940069
Molecular FormulaC18H28BrN3O3S2
Molecular Weight478.48 g/mol
Exact Mass477.08
IUPAC Name2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide
SMILESCOCCN1CCC(CNS(=O)(=O)c2ccc(N3CC(SC)C3)cc2Br)C1
InChIInChI=1S/C18H28BrN3O3S2/c1-25-8-7-21-6-5-14(11-21)10-20-27(23,24)18-4-3-15(9-17(18)19)22-12-16(13-22)26-2/h3-4,9,14,16,20H,5-8,10-13H2,1-2H3
InChIKeyIZAKTBGEGJNWKP-UHFFFAOYSA-N
XLogP2.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 131931555
2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927018
N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1H-pyrazole-4-sulfonamide
CID 131915211
N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-(4-methylphenyl)methanesulfonamide
CID 131897813
2-bromo-N-[(1-ethylpiperidin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 47092430
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 16887608
4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 95238744
4-methoxy-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3,5-dimethylbenzenesulfonamide
CID 16887649
5-amino-2-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzenesulfonamide
CID 65206688
4-amino-2-bromo-N-(cyclopropylmethyl)benzenesulfonamide
CID 43255757
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-propylbenzenesulfonamide
CID 16887611
4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide
CID 60854977

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide (CID 167940069) is 2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide is COCCN1CCC(CNS(=O)(=O)c2ccc(N3CC(SC)C3)cc2Br)C1.
What is the InChIKey of 2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide?
The InChIKey is IZAKTBGEGJNWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O3S2/c1-25-8-7-21-6-5-14(11-21)10-20-27(23,24)18-4-3-15(9-17(18)19)22-12-16(13-22)26-2/h3-4,9,14,16,20H,5-8,10-13H2,1-2H3.
What are the key properties of 2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide?
2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide has a molecular weight of 478.48 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(3-methylsulfanylazetidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 167940069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).