4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide

C20H26N4O2S — CID 143950820

IUPAC4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1)C1c2ccccc2CC1N1CCC(N)C1
InChIInChI=1S/C20H26N4O2S/c1-23(16-6-8-17(9-7-16)27(22,25)26)20-18-5-3-2-4-14(18)12-19(20)24-11-10-15(21)13-24/h2-9,15,19-20H,10-13,21H2,1H3,(H2,22,25,26)
InChIKeyGHERXCTWBBPDIX-UHFFFAOYSA-N
MW386.52 g/mol
LogP1.47
Rot. Bonds4

About 4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide

4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide (PubChem CID 143950820) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide
PubChem CID143950820
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1)C1c2ccccc2CC1N1CCC(N)C1
InChIInChI=1S/C20H26N4O2S/c1-23(16-6-8-17(9-7-16)27(22,25)26)20-18-5-3-2-4-14(18)12-19(20)24-11-10-15(21)13-24/h2-9,15,19-20H,10-13,21H2,1H3,(H2,22,25,26)
InChIKeyGHERXCTWBBPDIX-UHFFFAOYSA-N
XLogP1.47
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide?
The IUPAC name of 4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide (CID 143950820) is 4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide?
The canonical SMILES for 4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide is CN(c1ccc(S(N)(=O)=O)cc1)C1c2ccccc2CC1N1CCC(N)C1.
What is the InChIKey of 4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide?
The InChIKey is GHERXCTWBBPDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-23(16-6-8-17(9-7-16)27(22,25)26)20-18-5-3-2-4-14(18)12-19(20)24-11-10-15(21)13-24/h2-9,15,19-20H,10-13,21H2,1H3,(H2,22,25,26).
What are the key properties of 4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide?
4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-yl]-methylamino]benzenesulfonamide is sourced from PubChem (CID 143950820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).