4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide

C21H26N6O2S — CID 67102137

IUPAC4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide
SMILESCN(C)[C@H]1CCN(Cc2cccc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc23)C1
InChIInChI=1S/C21H26N6O2S/c1-26(2)18-10-11-27(14-18)13-16-5-3-4-15-12-23-21(25-20(15)16)24-17-6-8-19(9-7-17)30(22,28)29/h3-9,12,18H,10-11,13-14H2,1-2H3,(H2,22,28,29)(H,23,24,25)/t18-/m0/s1
InChIKeyVQXDQKHJPVFJAW-SFHVURJKSA-N
MW426.55 g/mol
LogP2.16
Rot. Bonds6

About 4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide

4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 67102137) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID67102137
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide
SMILESCN(C)[C@H]1CCN(Cc2cccc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc23)C1
InChIInChI=1S/C21H26N6O2S/c1-26(2)18-10-11-27(14-18)13-16-5-3-4-15-12-23-21(25-20(15)16)24-17-6-8-19(9-7-17)30(22,28)29/h3-9,12,18H,10-11,13-14H2,1-2H3,(H2,22,28,29)(H,23,24,25)/t18-/m0/s1
InChIKeyVQXDQKHJPVFJAW-SFHVURJKSA-N
XLogP2.16
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

4-[[8-(morpholin-4-ylmethyl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67101719
4-[[8-[(2-pyrrolidin-1-ylethylamino)methyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102122
4-[[8-[[benzyl(methyl)amino]methyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102376
4-[[8-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]quinazolin-2-yl]amino]benzenesulfonamide
CID 67101621
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
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-sulfamoylanilino)quinazoline-8-carboxamide
CID 67102077
4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67103476
4-[[8-[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67101863
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
4-[[8-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67102048

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide (CID 67102137) is 4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide is CN(C)[C@H]1CCN(Cc2cccc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc23)C1.
What is the InChIKey of 4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is VQXDQKHJPVFJAW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-26(2)18-10-11-27(14-18)13-16-5-3-4-15-12-23-21(25-20(15)16)24-17-6-8-19(9-7-17)30(22,28)29/h3-9,12,18H,10-11,13-14H2,1-2H3,(H2,22,28,29)(H,23,24,25)/t18-/m0/s1.
What are the key properties of 4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide?
4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 426.55 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67102137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).