N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide

C26H30N4O4S — CID 50838627

IUPACN-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2cc(-c3cnn4c(C)cc(C)nc34)ccc2C)cc1OCC
InChIInChI=1S/C26H30N4O4S/c1-6-33-23-11-9-20(13-24(23)34-7-2)15-28-35(31,32)25-14-21(10-8-17(25)3)22-16-27-30-19(5)12-18(4)29-26(22)30/h8-14,16,28H,6-7,15H2,1-5H3
InChIKeyMJFUXXUHHPPHQE-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.60
Rot. Bonds9

About N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide

N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide (PubChem CID 50838627) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
PubChem CID50838627
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC NameN-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2cc(-c3cnn4c(C)cc(C)nc34)ccc2C)cc1OCC
InChIInChI=1S/C26H30N4O4S/c1-6-33-23-11-9-20(13-24(23)34-7-2)15-28-35(31,32)25-14-21(10-8-17(25)3)22-16-27-30-19(5)12-18(4)29-26(22)30/h8-14,16,28H,6-7,15H2,1-5H3
InChIKeyMJFUXXUHHPPHQE-UHFFFAOYSA-N
XLogP4.60
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-chlorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
CID 50838604
5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
CID 46394947
N-(2,5-dimethoxyphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
CID 46394920
N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611953
5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxy-N-phenylbenzenesulfonamide
CID 46394970
N-(2-chloro-6-methylphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide
CID 46394961
N-[(3,4-diethoxyphenyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 22206204
N-(5-chloro-2-methoxyphenyl)-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methoxybenzenesulfonamide
CID 50838835
N-[(3,4-diethoxyphenyl)methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206221
N-[(3,4-diethoxyphenyl)methyl]-4-ethoxybenzenesulfonamide
CID 22206196
N-[(3,4-diethoxyphenyl)methyl]quinoline-8-sulfonamide
CID 22206219
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
CID 5292464

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide (CID 50838627) is N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide is CCOc1ccc(CNS(=O)(=O)c2cc(-c3cnn4c(C)cc(C)nc34)ccc2C)cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide?
The InChIKey is MJFUXXUHHPPHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-6-33-23-11-9-20(13-24(23)34-7-2)15-28-35(31,32)25-14-21(10-8-17(25)3)22-16-27-30-19(5)12-18(4)29-26(22)30/h8-14,16,28H,6-7,15H2,1-5H3.
What are the key properties of N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide?
N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide has a molecular weight of 494.62 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 50838627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).