N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide

C26H36N6O4S — CID 118471137

IUPACN-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cncc(-c2cn(CCN3CCOCC3)nc2C)n1
InChIInChI=1S/C26H36N6O4S/c1-19-5-6-21(37(34,35)28-8-7-26(3,4)33)15-22(19)24-16-27-17-25(29-24)23-18-32(30-20(23)2)10-9-31-11-13-36-14-12-31/h5-6,15-18,28,33H,7-14H2,1-4H3
InChIKeyBVUXORJTWQTUTI-UHFFFAOYSA-N
MW528.68 g/mol
LogP2.40
Rot. Bonds10

About N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide

N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide (PubChem CID 118471137) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide
PubChem CID118471137
Molecular FormulaC26H36N6O4S
Molecular Weight528.68 g/mol
Exact Mass528.25
IUPAC NameN-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cncc(-c2cn(CCN3CCOCC3)nc2C)n1
InChIInChI=1S/C26H36N6O4S/c1-19-5-6-21(37(34,35)28-8-7-26(3,4)33)15-22(19)24-16-27-17-25(29-24)23-18-32(30-20(23)2)10-9-31-11-13-36-14-12-31/h5-6,15-18,28,33H,7-14H2,1-4H3
InChIKeyBVUXORJTWQTUTI-UHFFFAOYSA-N
XLogP2.40
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide?
The IUPAC name of N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide (CID 118471137) is N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide?
The canonical SMILES for N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cncc(-c2cn(CCN3CCOCC3)nc2C)n1.
What is the InChIKey of N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide?
The InChIKey is BVUXORJTWQTUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-19-5-6-21(37(34,35)28-8-7-26(3,4)33)15-22(19)24-16-27-17-25(29-24)23-18-32(30-20(23)2)10-9-31-11-13-36-14-12-31/h5-6,15-18,28,33H,7-14H2,1-4H3.
What are the key properties of N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide?
N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide has a molecular weight of 528.68 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[3-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide is sourced from PubChem (CID 118471137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).