4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide

C21H26N6O2S — CID 67102122

IUPAC4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cccc(CNCCN4CCCC4)c3n2)cc1
InChIInChI=1S/C21H26N6O2S/c22-30(28,29)19-8-6-18(7-9-19)25-21-24-15-17-5-3-4-16(20(17)26-21)14-23-10-13-27-11-1-2-12-27/h3-9,15,23H,1-2,10-14H2,(H2,22,28,29)(H,24,25,26)
InChIKeyVPHKCUITSLSIPB-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.21
Rot. Bonds8

About 4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide

4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 67102122) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID67102122
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cccc(CNCCN4CCCC4)c3n2)cc1
InChIInChI=1S/C21H26N6O2S/c22-30(28,29)19-8-6-18(7-9-19)25-21-24-15-17-5-3-4-16(20(17)26-21)14-23-10-13-27-11-1-2-12-27/h3-9,15,23H,1-2,10-14H2,(H2,22,28,29)(H,24,25,26)
InChIKeyVPHKCUITSLSIPB-UHFFFAOYSA-N
XLogP2.21
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[8-(morpholin-4-ylmethyl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67101719
4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102137
4-[[8-[[benzyl(methyl)amino]methyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102376
4-[[6-chloro-8-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102239
4-[[8-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 123140037
4-[[8-[5-[(4-acetylpiperazin-1-yl)methyl]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67101985
4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide
CID 67101621
4-[[8-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67102048
4-[[8-[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67101863
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide
CID 67102077
4-[(7-bromo-8-hydroxyquinazolin-2-yl)amino]benzenesulfonamide
CID 67102003
4-[[8-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102419

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide (CID 67102122) is 4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc3cccc(CNCCN4CCCC4)c3n2)cc1.
What is the InChIKey of 4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is VPHKCUITSLSIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c22-30(28,29)19-8-6-18(7-9-19)25-21-24-15-17-5-3-4-16(20(17)26-21)14-23-10-13-27-11-1-2-12-27/h3-9,15,23H,1-2,10-14H2,(H2,22,28,29)(H,24,25,26).
What are the key properties of 4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide?
4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 426.55 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67102122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).