methane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid

C36H38N10O7S2 — CID 158417836

IUPACmethane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid
SMILESC.CN1CCN(C(=O)c2ccc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3c2)CC1.NS(=O)(=O)c1ccc(Nc2ncc3cc(C(=O)O)ccc3n2)cc1
InChIInChI=1S/C20H22N6O3S.C15H12N4O4S.CH4/c1-25-8-10-26(11-9-25)19(27)14-2-7-18-15(12-14)13-22-20(24-18)23-16-3-5-17(6-4-16)30(21,28)29;16-24(22,23)12-4-2-11(3-5-12)18-15-17-8-10-7-9(14(20)21)1-6-13(10)19-15;/h2-7,12-13H,8-11H2,1H3,(H2,21,28,29)(H,22,23,24);1-8H,(H,20,21)(H2,16,22,23)(H,17,18,19);1H4
InChIKeyHACRVRNRNFRCTF-UHFFFAOYSA-N
MW786.90 g/mol
LogP3.76
Rot. Bonds8

About methane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid

methane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid (PubChem CID 158417836) has the molecular formula C36H38N10O7S2 and a molecular weight of 786.90 g/mol. Its IUPAC name is methane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid.

Molecular Properties

Compound Namemethane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid
PubChem CID158417836
Molecular FormulaC36H38N10O7S2
Molecular Weight786.90 g/mol
Exact Mass786.24
IUPAC Namemethane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid
SMILESC.CN1CCN(C(=O)c2ccc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3c2)CC1.NS(=O)(=O)c1ccc(Nc2ncc3cc(C(=O)O)ccc3n2)cc1
InChIInChI=1S/C20H22N6O3S.C15H12N4O4S.CH4/c1-25-8-10-26(11-9-25)19(27)14-2-7-18-15(12-14)13-22-20(24-18)23-16-3-5-17(6-4-16)30(21,28)29;16-24(22,23)12-4-2-11(3-5-12)18-15-17-8-10-7-9(14(20)21)1-6-13(10)19-15;/h2-7,12-13H,8-11H2,1H3,(H2,21,28,29)(H,22,23,24);1-8H,(H,20,21)(H2,16,22,23)(H,17,18,19);1H4
InChIKeyHACRVRNRNFRCTF-UHFFFAOYSA-N
XLogP3.76
TPSA256.79 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.90
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of methane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid?
The IUPAC name of methane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid (CID 158417836) is methane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid.
What is the SMILES notation for methane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid?
The canonical SMILES for methane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid is C.CN1CCN(C(=O)c2ccc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3c2)CC1.NS(=O)(=O)c1ccc(Nc2ncc3cc(C(=O)O)ccc3n2)cc1.
What is the InChIKey of methane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid?
The InChIKey is HACRVRNRNFRCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S.C15H12N4O4S.CH4/c1-25-8-10-26(11-9-25)19(27)14-2-7-18-15(12-14)13-22-20(24-18)23-16-3-5-17(6-4-16)30(21,28)29;16-24(22,23)12-4-2-11(3-5-12)18-15-17-8-10-7-9(14(20)21)1-6-13(10)19-15;/h2-7,12-13H,8-11H2,1H3,(H2,21,28,29)(H,22,23,24);1-8H,(H,20,21)(H2,16,22,23)(H,17,18,19);1H4.
What are the key properties of methane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid?
methane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid has a molecular weight of 786.90 g/mol, XLogP of 3.76, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[[6-(4-methylpiperazine-1-carbonyl)quinazolin-2-yl]amino]benzenesulfonamide;2-(4-sulfamoylanilino)quinazoline-6-carboxylic acid is sourced from PubChem (CID 158417836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).