1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide

C22H27BrN2O5S2 — CID 71098589

IUPAC1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide
SMILESCCCOCCCCCNS(=O)(=O)c1cn(S(=O)(=O)c2ccccc2)c2cccc(Br)c12
InChIInChI=1S/C22H27BrN2O5S2/c1-2-15-30-16-8-4-7-14-24-31(26,27)21-17-25(20-13-9-12-19(23)22(20)21)32(28,29)18-10-5-3-6-11-18/h3,5-6,9-13,17,24H,2,4,7-8,14-16H2,1H3
InChIKeyRBOVPKGFZFKMBU-UHFFFAOYSA-N
MW543.51 g/mol
LogP4.52
Rot. Bonds12

About 1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide

1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide (PubChem CID 71098589) has the molecular formula C22H27BrN2O5S2 and a molecular weight of 543.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide
PubChem CID71098589
Molecular FormulaC22H27BrN2O5S2
Molecular Weight543.51 g/mol
Exact Mass542.05
IUPAC Name1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide
SMILESCCCOCCCCCNS(=O)(=O)c1cn(S(=O)(=O)c2ccccc2)c2cccc(Br)c12
InChIInChI=1S/C22H27BrN2O5S2/c1-2-15-30-16-8-4-7-14-24-31(26,27)21-17-25(20-13-9-12-19(23)22(20)21)32(28,29)18-10-5-3-6-11-18/h3,5-6,9-13,17,24H,2,4,7-8,14-16H2,1H3
InChIKeyRBOVPKGFZFKMBU-UHFFFAOYSA-N
XLogP4.52
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide?
The IUPAC name of 1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide (CID 71098589) is 1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide.
What is the SMILES notation for 1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide?
The canonical SMILES for 1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide is CCCOCCCCCNS(=O)(=O)c1cn(S(=O)(=O)c2ccccc2)c2cccc(Br)c12.
What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide?
The InChIKey is RBOVPKGFZFKMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O5S2/c1-2-15-30-16-8-4-7-14-24-31(26,27)21-17-25(20-13-9-12-19(23)22(20)21)32(28,29)18-10-5-3-6-11-18/h3,5-6,9-13,17,24H,2,4,7-8,14-16H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide?
1-(benzenesulfonyl)-4-bromo-N-(5-propoxypentyl)indole-3-sulfonamide has a molecular weight of 543.51 g/mol, XLogP of 4.52, 12 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-(5-propoxypentyl)indole-3-sulfonamide is sourced from PubChem (CID 71098589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).