N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C23H31N5O5S — CID 170394535

IUPACN-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCCCCOc1cccc(-c2cc(OCCC(C)(C)O)nc(NS(=O)(=O)c3cnn(C)c3)n2)c1
InChIInChI=1S/C23H31N5O5S/c1-5-6-11-32-18-9-7-8-17(13-18)20-14-21(33-12-10-23(2,3)29)26-22(25-20)27-34(30,31)19-15-24-28(4)16-19/h7-9,13-16,29H,5-6,10-12H2,1-4H3,(H,25,26,27)
InChIKeyRPESWMTVMXZGEM-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.40
Rot. Bonds12

About N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170394535) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID170394535
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC NameN-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCCCCOc1cccc(-c2cc(OCCC(C)(C)O)nc(NS(=O)(=O)c3cnn(C)c3)n2)c1
InChIInChI=1S/C23H31N5O5S/c1-5-6-11-32-18-9-7-8-17(13-18)20-14-21(33-12-10-23(2,3)29)26-22(25-20)27-34(30,31)19-15-24-28(4)16-19/h7-9,13-16,29H,5-6,10-12H2,1-4H3,(H,25,26,27)
InChIKeyRPESWMTVMXZGEM-UHFFFAOYSA-N
XLogP3.40
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.40
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

N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247566
N-[4-(2-ethoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394575
N-[4-(3-hydroxy-3-methylbutoxy)-6-[2-(methoxymethyl)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394568
1-methyl-N-[4-[3-(4-methylpentoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163247173
1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 170392918
N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247179
1-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide
CID 87027340
N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163248104
2-[3-[(1-methylpyrazol-4-yl)sulfonylamino]phenoxy]acetic acid
CID 61058726
N-[4-(2,6-dimethylphenyl)-6-[1-(3-ethoxybenzoyl)azetidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170408701
N-[4-methoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393410
N-[4-(2,6-dimethylphenyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394170

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170394535) is N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is CCCCOc1cccc(-c2cc(OCCC(C)(C)O)nc(NS(=O)(=O)c3cnn(C)c3)n2)c1.
What is the InChIKey of N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is RPESWMTVMXZGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-5-6-11-32-18-9-7-8-17(13-18)20-14-21(33-12-10-23(2,3)29)26-22(25-20)27-34(30,31)19-15-24-28(4)16-19/h7-9,13-16,29H,5-6,10-12H2,1-4H3,(H,25,26,27).
What are the key properties of N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 489.60 g/mol, XLogP of 3.40, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-butoxyphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170394535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).