5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide

C17H21BrN2O3S2 — CID 75456329

IUPAC5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide
SMILESCOCCCN1Cc2cccc(NS(=O)(=O)c3cc(C)c(Br)s3)c2C1
InChIInChI=1S/C17H21BrN2O3S2/c1-12-9-16(24-17(12)18)25(21,22)19-15-6-3-5-13-10-20(11-14(13)15)7-4-8-23-2/h3,5-6,9,19H,4,7-8,10-11H2,1-2H3
InChIKeyVQVLXIFDZFAYPV-UHFFFAOYSA-N
MW445.40 g/mol
LogP3.97
Rot. Bonds7

About 5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide

5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide (PubChem CID 75456329) has the molecular formula C17H21BrN2O3S2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide
PubChem CID75456329
Molecular FormulaC17H21BrN2O3S2
Molecular Weight445.40 g/mol
Exact Mass444.02
IUPAC Name5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide
SMILESCOCCCN1Cc2cccc(NS(=O)(=O)c3cc(C)c(Br)s3)c2C1
InChIInChI=1S/C17H21BrN2O3S2/c1-12-9-16(24-17(12)18)25(21,22)19-15-6-3-5-13-10-20(11-14(13)15)7-4-8-23-2/h3,5-6,9,19H,4,7-8,10-11H2,1-2H3
InChIKeyVQVLXIFDZFAYPV-UHFFFAOYSA-N
XLogP3.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide (CID 75456329) is 5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide is COCCCN1Cc2cccc(NS(=O)(=O)c3cc(C)c(Br)s3)c2C1.
What is the InChIKey of 5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide?
The InChIKey is VQVLXIFDZFAYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3S2/c1-12-9-16(24-17(12)18)25(21,22)19-15-6-3-5-13-10-20(11-14(13)15)7-4-8-23-2/h3,5-6,9,19H,4,7-8,10-11H2,1-2H3.
What are the key properties of 5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide?
5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide has a molecular weight of 445.40 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3-methoxypropyl)-1,3-dihydroisoindol-4-yl]-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 75456329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).