3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide

C17H20N6O2S — CID 67168217

IUPAC3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide
SMILESCN(C)Cc1ccc(S(N)(=O)=O)cc1Nc1ncnc2ccc(N)cc12
InChIInChI=1S/C17H20N6O2S/c1-23(2)9-11-3-5-13(26(19,24)25)8-16(11)22-17-14-7-12(18)4-6-15(14)20-10-21-17/h3-8,10H,9,18H2,1-2H3,(H2,19,24,25)(H,20,21,22)
InChIKeyZJXKXDWIHRNZNV-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.66
Rot. Bonds5

About 3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide

3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide (PubChem CID 67168217) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide
PubChem CID67168217
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide
SMILESCN(C)Cc1ccc(S(N)(=O)=O)cc1Nc1ncnc2ccc(N)cc12
InChIInChI=1S/C17H20N6O2S/c1-23(2)9-11-3-5-13(26(19,24)25)8-16(11)22-17-14-7-12(18)4-6-15(14)20-10-21-17/h3-8,10H,9,18H2,1-2H3,(H2,19,24,25)(H,20,21,22)
InChIKeyZJXKXDWIHRNZNV-UHFFFAOYSA-N
XLogP1.66
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 5329825
CID 5329825
CID 16750106
CID 16750106
CID 5328187
CID 5328187
CID 5329094
CID 5329094
CID 10220590
CID 10220590
CID 67345149
CID 67345149
CID 9207874
CID 9207874
CID 44271542
CID 44271542
CID 5328028
CID 5328028
CID 6539017
CID 6539017
CID 4825855
CID 4825855
CID 9267131
CID 9267131

Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide?
The IUPAC name of 3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide (CID 67168217) is 3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide?
The canonical SMILES for 3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide is CN(C)Cc1ccc(S(N)(=O)=O)cc1Nc1ncnc2ccc(N)cc12.
What is the InChIKey of 3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide?
The InChIKey is ZJXKXDWIHRNZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-23(2)9-11-3-5-13(26(19,24)25)8-16(11)22-17-14-7-12(18)4-6-15(14)20-10-21-17/h3-8,10H,9,18H2,1-2H3,(H2,19,24,25)(H,20,21,22).
What are the key properties of 3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide?
3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide has a molecular weight of 372.45 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminoquinazolin-4-yl)amino]-4-[(dimethylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 67168217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).