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

C25H34N6O4S — CID 118471248

IUPACN-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cncc(-c2cnn(CCN3CCOCC3)c2)n1
InChIInChI=1S/C25H34N6O4S/c1-19-4-5-21(36(33,34)28-7-6-25(2,3)32)14-22(19)24-17-26-16-23(29-24)20-15-27-31(18-20)9-8-30-10-12-35-13-11-30/h4-5,14-18,28,32H,6-13H2,1-3H3
InChIKeyBJMIGNFXBPNRHP-UHFFFAOYSA-N
MW514.65 g/mol
LogP2.09
Rot. Bonds10

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

N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide (PubChem CID 118471248) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide
PubChem CID118471248
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC NameN-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cncc(-c2cnn(CCN3CCOCC3)c2)n1
InChIInChI=1S/C25H34N6O4S/c1-19-4-5-21(36(33,34)28-7-6-25(2,3)32)14-22(19)24-17-26-16-23(29-24)20-15-27-31(18-20)9-8-30-10-12-35-13-11-30/h4-5,14-18,28,32H,6-13H2,1-3H3
InChIKeyBJMIGNFXBPNRHP-UHFFFAOYSA-N
XLogP2.09
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 52.09
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-[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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide (CID 118471248) is N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[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-[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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(C)(C)O)cc1-c1cncc(-c2cnn(CCN3CCOCC3)c2)n1.
What is the InChIKey of N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide?
The InChIKey is BJMIGNFXBPNRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-19-4-5-21(36(33,34)28-7-6-25(2,3)32)14-22(19)24-17-26-16-23(29-24)20-15-27-31(18-20)9-8-30-10-12-35-13-11-30/h4-5,14-18,28,32H,6-13H2,1-3H3.
What are the key properties of N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide?
N-(3-hydroxy-3-methylbutyl)-4-methyl-3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide has a molecular weight of 514.65 g/mol, XLogP of 2.09, 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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazin-2-yl]benzenesulfonamide is sourced from PubChem (CID 118471248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).