4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide

C21H23BrN2O5S — CID 41104041

IUPAC4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23BrN2O5S/c22-16-4-6-17(7-5-16)30(26,27)23-10-9-21(25)24-11-1-2-18(24)15-3-8-19-20(14-15)29-13-12-28-19/h3-8,14,18,23H,1-2,9-13H2/t18-/m0/s1
InChIKeyZBRSHDNIVYLKLB-SFHVURJKSA-N
MW495.40 g/mol
LogP3.25
Rot. Bonds6

About 4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide

4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 41104041) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is 4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID41104041
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Name4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23BrN2O5S/c22-16-4-6-17(7-5-16)30(26,27)23-10-9-21(25)24-11-1-2-18(24)15-3-8-19-20(14-15)29-13-12-28-19/h3-8,14,18,23H,1-2,9-13H2/t18-/m0/s1
InChIKeyZBRSHDNIVYLKLB-SFHVURJKSA-N
XLogP3.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 41202042
4-(4-bromophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]butan-1-one
CID 41213888
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 55955894
N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 55898654
N-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 26004757
4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 41023287
2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 40987730
N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25499679
N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 35592625
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
CID 46976170
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 56813210

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 41104041) is 4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is ZBRSHDNIVYLKLB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c22-16-4-6-17(7-5-16)30(26,27)23-10-9-21(25)24-11-1-2-18(24)15-3-8-19-20(14-15)29-13-12-28-19/h3-8,14,18,23H,1-2,9-13H2/t18-/m0/s1.
What are the key properties of 4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 495.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 41104041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).