1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide

C19H19BrN2O5S — CID 3625503

IUPAC1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide
SMILESCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC3COc4ccccc4O3)c21
InChIInChI=1S/C19H19BrN2O5S/c1-12(23)22-7-6-13-8-14(20)9-18(19(13)22)28(24,25)21-10-15-11-26-16-4-2-3-5-17(16)27-15/h2-5,8-9,15,21H,6-7,10-11H2,1H3
InChIKeyZXFRIWIHBYBBHC-UHFFFAOYSA-N
MW467.34 g/mol
LogP2.48
Rot. Bonds4

About 1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide

1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide (PubChem CID 3625503) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is 1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide.

Molecular Properties

Compound Name1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide
PubChem CID3625503
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide
SMILESCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC3COc4ccccc4O3)c21
InChIInChI=1S/C19H19BrN2O5S/c1-12(23)22-7-6-13-8-14(20)9-18(19(13)22)28(24,25)21-10-15-11-26-16-4-2-3-5-17(16)27-15/h2-5,8-9,15,21H,6-7,10-11H2,1H3
InChIKeyZXFRIWIHBYBBHC-UHFFFAOYSA-N
XLogP2.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 98186397
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 98197500
6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 94870936
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethylbenzenesulfonamide
CID 51169107
1-acetyl-5-bromo-N-(3-ethoxypropyl)-2,3-dihydroindole-7-sulfonamide
CID 126478790
1-acetyl-5-bromo-2,3-dihydroindole-7-sulfonyl chloride
CID 45156700
1-acetyl-5-bromo-N-(2-bromo-4-methylphenyl)-2,3-dihydroindole-7-sulfonamide
CID 22421372
1-acetyl-5-bromo-N-(5-chloro-2-methylphenyl)-2,3-dihydroindole-7-sulfonamide
CID 15992883
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 51169117
1-acetyl-5-bromo-N-(1,4,7-trimethyl-2,3-dioxoquinoxalin-6-yl)-2,3-dihydroindole-7-sulfonamide
CID 20944508
1-acetyl-5-bromo-N-(3-methylsulfanylphenyl)-2,3-dihydroindole-7-sulfonamide
CID 3419542
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide
CID 51169116

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide?
The IUPAC name of 1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide (CID 3625503) is 1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide.
What is the SMILES notation for 1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide?
The canonical SMILES for 1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide is CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC3COc4ccccc4O3)c21.
What is the InChIKey of 1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide?
The InChIKey is ZXFRIWIHBYBBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c1-12(23)22-7-6-13-8-14(20)9-18(19(13)22)28(24,25)21-10-15-11-26-16-4-2-3-5-17(16)27-15/h2-5,8-9,15,21H,6-7,10-11H2,1H3.
What are the key properties of 1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide?
1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide has a molecular weight of 467.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide is sourced from PubChem (CID 3625503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).