[4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate

C23H22N6O5S — CID 122184994

IUPAC[4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cc5ccccc5o4)n3)CC2)cc1
InChIInChI=1S/C23H22N6O5S/c24-35(31,32)34-18-7-5-17(6-8-18)26-23(30)29-13-11-28(12-14-29)22-25-10-9-19(27-22)21-15-16-3-1-2-4-20(16)33-21/h1-10,15H,11-14H2,(H,26,30)(H2,24,31,32)
InChIKeyHAPSXOFHRWGPLA-UHFFFAOYSA-N
MW494.53 g/mol
LogP2.83
Rot. Bonds5

About [4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate

[4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate (PubChem CID 122184994) has the molecular formula C23H22N6O5S and a molecular weight of 494.53 g/mol. Its IUPAC name is [4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
PubChem CID122184994
Molecular FormulaC23H22N6O5S
Molecular Weight494.53 g/mol
Exact Mass494.14
IUPAC Name[4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cc5ccccc5o4)n3)CC2)cc1
InChIInChI=1S/C23H22N6O5S/c24-35(31,32)34-18-7-5-17(6-8-18)26-23(30)29-13-11-28(12-14-29)22-25-10-9-19(27-22)21-15-16-3-1-2-4-20(16)33-21/h1-10,15H,11-14H2,(H,26,30)(H2,24,31,32)
InChIKeyHAPSXOFHRWGPLA-UHFFFAOYSA-N
XLogP2.83
TPSA143.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The IUPAC name of [4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate (CID 122184994) is [4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cc5ccccc5o4)n3)CC2)cc1.
What is the InChIKey of [4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The InChIKey is HAPSXOFHRWGPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5S/c24-35(31,32)34-18-7-5-17(6-8-18)26-23(30)29-13-11-28(12-14-29)22-25-10-9-19(27-22)21-15-16-3-1-2-4-20(16)33-21/h1-10,15H,11-14H2,(H,26,30)(H2,24,31,32).
What are the key properties of [4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
[4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate has a molecular weight of 494.53 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate is sourced from PubChem (CID 122184994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).