N-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide

C21H24N6O3S — CID 25017293

IUPACN-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide
SMILESCN1CCC(NC(=O)c2ccc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3c2)CC1
InChIInChI=1S/C21H24N6O3S/c1-27-10-8-17(9-11-27)24-20(28)14-2-7-19-15(12-14)13-23-21(26-19)25-16-3-5-18(6-4-16)31(22,29)30/h2-7,12-13,17H,8-11H2,1H3,(H,24,28)(H2,22,29,30)(H,23,25,26)
InChIKeyBHKHYVLYKBIHLI-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.84
Rot. Bonds5

About N-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide

N-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide (PubChem CID 25017293) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide
PubChem CID25017293
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC NameN-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide
SMILESCN1CCC(NC(=O)c2ccc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3c2)CC1
InChIInChI=1S/C21H24N6O3S/c1-27-10-8-17(9-11-27)24-20(28)14-2-7-19-15(12-14)13-23-21(26-19)25-16-3-5-18(6-4-16)31(22,29)30/h2-7,12-13,17H,8-11H2,1H3,(H,24,28)(H2,22,29,30)(H,23,25,26)
InChIKeyBHKHYVLYKBIHLI-UHFFFAOYSA-N
XLogP1.84
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide (CID 25017293) is N-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide is CN1CCC(NC(=O)c2ccc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3c2)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide?
The InChIKey is BHKHYVLYKBIHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-27-10-8-17(9-11-27)24-20(28)14-2-7-19-15(12-14)13-23-21(26-19)25-16-3-5-18(6-4-16)31(22,29)30/h2-7,12-13,17H,8-11H2,1H3,(H,24,28)(H2,22,29,30)(H,23,25,26).
What are the key properties of N-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide?
N-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-2-(4-sulfamoylanilino)quinazoline-6-carboxamide is sourced from PubChem (CID 25017293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).