1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide

C21H23BrN2O5S2 — CID 24946645

IUPAC1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide
SMILESO=S(=O)(NCCC1CCOCC1)c1cn(S(=O)(=O)c2ccccc2)c2cccc(Br)c12
InChIInChI=1S/C21H23BrN2O5S2/c22-18-7-4-8-19-21(18)20(15-24(19)31(27,28)17-5-2-1-3-6-17)30(25,26)23-12-9-16-10-13-29-14-11-16/h1-8,15-16,23H,9-14H2
InChIKeyFUYUGYKZSSUDHX-UHFFFAOYSA-N
MW527.46 g/mol
LogP3.74
Rot. Bonds7

About 1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide

1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide (PubChem CID 24946645) has the molecular formula C21H23BrN2O5S2 and a molecular weight of 527.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide
PubChem CID24946645
Molecular FormulaC21H23BrN2O5S2
Molecular Weight527.46 g/mol
Exact Mass526.02
IUPAC Name1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide
SMILESO=S(=O)(NCCC1CCOCC1)c1cn(S(=O)(=O)c2ccccc2)c2cccc(Br)c12
InChIInChI=1S/C21H23BrN2O5S2/c22-18-7-4-8-19-21(18)20(15-24(19)31(27,28)17-5-2-1-3-6-17)30(25,26)23-12-9-16-10-13-29-14-11-16/h1-8,15-16,23H,9-14H2
InChIKeyFUYUGYKZSSUDHX-UHFFFAOYSA-N
XLogP3.74
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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4-bromo-N-(2-indol-1-ylethyl)benzenesulfonamide
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4-Bromo-1-(phenylsulfonyl)-1H-indole
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N-[3-(3-bromo-5-fluoroindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine
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1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide
CID 24947558
1-(benzenesulfonyl)-N-(oxan-4-yl)-4-(trifluoromethyl)indole-3-sulfonamide
CID 24948106
1-(benzenesulfonyl)-4-bromo-6-fluoro-1H-indole
CID 68716114
1-(Benzenesulfonyl)-4-bromo-3-fluoroindole
CID 176400862
3-Allyl-4-bromo-1-tosylindole
CID 14398908
N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide
CID 25146207

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide?
The IUPAC name of 1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide (CID 24946645) is 1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide.
What is the SMILES notation for 1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide?
The canonical SMILES for 1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide is O=S(=O)(NCCC1CCOCC1)c1cn(S(=O)(=O)c2ccccc2)c2cccc(Br)c12.
What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide?
The InChIKey is FUYUGYKZSSUDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5S2/c22-18-7-4-8-19-21(18)20(15-24(19)31(27,28)17-5-2-1-3-6-17)30(25,26)23-12-9-16-10-13-29-14-11-16/h1-8,15-16,23H,9-14H2.
What are the key properties of 1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide?
1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide has a molecular weight of 527.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-bromo-N-[2-(oxan-4-yl)ethyl]indole-3-sulfonamide is sourced from PubChem (CID 24946645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).