2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline

C26H24N6O2S — CID 45136822

IUPAC2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc(-n4cnc5ccccc54)nc4ccccc34)CC2)cc1
InChIInChI=1S/C26H24N6O2S/c1-19-10-12-20(13-11-19)35(33,34)31-16-14-30(15-17-31)25-21-6-2-3-7-22(21)28-26(29-25)32-18-27-23-8-4-5-9-24(23)32/h2-13,18H,14-17H2,1H3
InChIKeyKYXPJQAHDODGFP-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.79
Rot. Bonds4

About 2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline

2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline (PubChem CID 45136822) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline
PubChem CID45136822
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc(-n4cnc5ccccc54)nc4ccccc34)CC2)cc1
InChIInChI=1S/C26H24N6O2S/c1-19-10-12-20(13-11-19)35(33,34)31-16-14-30(15-17-31)25-21-6-2-3-7-22(21)28-26(29-25)32-18-27-23-8-4-5-9-24(23)32/h2-13,18H,14-17H2,1H3
InChIKeyKYXPJQAHDODGFP-UHFFFAOYSA-N
XLogP3.79
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline?
The IUPAC name of 2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline (CID 45136822) is 2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline.
What is the SMILES notation for 2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline?
The canonical SMILES for 2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline is Cc1ccc(S(=O)(=O)N2CCN(c3nc(-n4cnc5ccccc54)nc4ccccc34)CC2)cc1.
What is the InChIKey of 2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline?
The InChIKey is KYXPJQAHDODGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-19-10-12-20(13-11-19)35(33,34)31-16-14-30(15-17-31)25-21-6-2-3-7-22(21)28-26(29-25)32-18-27-23-8-4-5-9-24(23)32/h2-13,18H,14-17H2,1H3.
What are the key properties of 2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline?
2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline has a molecular weight of 484.59 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline is sourced from PubChem (CID 45136822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).