N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide

C31H32N4O8S — CID 90792846

IUPACN-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(OCC2CCCO2)nc(-c2ccc3c(c2)OCO3)nc1N(C(C)C)S(=O)(=O)c1ccccn1
InChIInChI=1S/C31H32N4O8S/c1-20(2)35(44(36,37)27-12-6-7-15-32-27)30-28(43-25-11-5-4-10-23(25)38-3)31(40-18-22-9-8-16-39-22)34-29(33-30)21-13-14-24-26(17-21)42-19-41-24/h4-7,10-15,17,20,22H,8-9,16,18-19H2,1-3H3
InChIKeyUQUAQAGDDQUQMF-UHFFFAOYSA-N
MW620.68 g/mol
LogP5.23
Rot. Bonds11

About N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide

N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide (PubChem CID 90792846) has the molecular formula C31H32N4O8S and a molecular weight of 620.68 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide
PubChem CID90792846
Molecular FormulaC31H32N4O8S
Molecular Weight620.68 g/mol
Exact Mass620.19
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(OCC2CCCO2)nc(-c2ccc3c(c2)OCO3)nc1N(C(C)C)S(=O)(=O)c1ccccn1
InChIInChI=1S/C31H32N4O8S/c1-20(2)35(44(36,37)27-12-6-7-15-32-27)30-28(43-25-11-5-4-10-23(25)38-3)31(40-18-22-9-8-16-39-22)34-29(33-30)21-13-14-24-26(17-21)42-19-41-24/h4-7,10-15,17,20,22H,8-9,16,18-19H2,1-3H3
InChIKeyUQUAQAGDDQUQMF-UHFFFAOYSA-N
XLogP5.23
TPSA131.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide (CID 90792846) is N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide is COc1ccccc1Oc1c(OCC2CCCO2)nc(-c2ccc3c(c2)OCO3)nc1N(C(C)C)S(=O)(=O)c1ccccn1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide?
The InChIKey is UQUAQAGDDQUQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O8S/c1-20(2)35(44(36,37)27-12-6-7-15-32-27)30-28(43-25-11-5-4-10-23(25)38-3)31(40-18-22-9-8-16-39-22)34-29(33-30)21-13-14-24-26(17-21)42-19-41-24/h4-7,10-15,17,20,22H,8-9,16,18-19H2,1-3H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide?
N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 620.68 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-N-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 90792846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).