2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide

C25H32N4O7S2 — CID 154156089

IUPAC2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
SMILESCCCCc1ccccc1S(=O)(=O)Nc1nc(C)nc(OCCNS(C)(=O)=O)c1Oc1ccccc1OC
InChIInChI=1S/C25H32N4O7S2/c1-5-6-11-19-12-7-10-15-22(19)38(32,33)29-24-23(36-21-14-9-8-13-20(21)34-3)25(28-18(2)27-24)35-17-16-26-37(4,30)31/h7-10,12-15,26H,5-6,11,16-17H2,1-4H3,(H,27,28,29)
InChIKeyNPAOMYMHPXKPFG-UHFFFAOYSA-N
MW564.69 g/mol
LogP3.66
Rot. Bonds14

About 2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide

2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 154156089) has the molecular formula C25H32N4O7S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
PubChem CID154156089
Molecular FormulaC25H32N4O7S2
Molecular Weight564.69 g/mol
Exact Mass564.17
IUPAC Name2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
SMILESCCCCc1ccccc1S(=O)(=O)Nc1nc(C)nc(OCCNS(C)(=O)=O)c1Oc1ccccc1OC
InChIInChI=1S/C25H32N4O7S2/c1-5-6-11-19-12-7-10-15-22(19)38(32,33)29-24-23(36-21-14-9-8-13-20(21)34-3)25(28-18(2)27-24)35-17-16-26-37(4,30)31/h7-10,12-15,26H,5-6,11,16-17H2,1-4H3,(H,27,28,29)
InChIKeyNPAOMYMHPXKPFG-UHFFFAOYSA-N
XLogP3.66
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 18184263
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19432649
2-ethyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 19095692
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-propylpyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 19095734
N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 18184249
N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 10205429
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylsulfonylpyrimidin-4-yl]benzenesulfonamide
CID 18931061
2-[6-(ethylsulfamoylamino)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethanol
CID 71499827
N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 10210228
2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide
CID 70019233
2,5-dichloro-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]thiophene-3-sulfonamide
CID 54173771
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139615672

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide (CID 154156089) is 2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide is CCCCc1ccccc1S(=O)(=O)Nc1nc(C)nc(OCCNS(C)(=O)=O)c1Oc1ccccc1OC.
What is the InChIKey of 2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is NPAOMYMHPXKPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O7S2/c1-5-6-11-19-12-7-10-15-22(19)38(32,33)29-24-23(36-21-14-9-8-13-20(21)34-3)25(28-18(2)27-24)35-17-16-26-37(4,30)31/h7-10,12-15,26H,5-6,11,16-17H2,1-4H3,(H,27,28,29).
What are the key properties of 2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide?
2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 564.69 g/mol, XLogP of 3.66, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[6-[2-(methanesulfonamido)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 154156089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).