3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide

C21H25N5O3S — CID 118470649

IUPAC3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CC(O)C2)cc1-c1cncc(-c2cn(C)nc2C)n1
InChIInChI=1S/C21H25N5O3S/c1-13-4-5-17(30(28,29)23-9-15-6-16(27)7-15)8-18(13)20-10-22-11-21(24-20)19-12-26(3)25-14(19)2/h4-5,8,10-12,15-16,23,27H,6-7,9H2,1-3H3
InChIKeyJQSQDPXQHCJTQC-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.21
Rot. Bonds6

About 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide

3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 118470649) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide
PubChem CID118470649
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CC(O)C2)cc1-c1cncc(-c2cn(C)nc2C)n1
InChIInChI=1S/C21H25N5O3S/c1-13-4-5-17(30(28,29)23-9-15-6-16(27)7-15)8-18(13)20-10-22-11-21(24-20)19-12-26(3)25-14(19)2/h4-5,8,10-12,15-16,23,27H,6-7,9H2,1-3H3
InChIKeyJQSQDPXQHCJTQC-UHFFFAOYSA-N
XLogP2.21
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide (CID 118470649) is 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CC(O)C2)cc1-c1cncc(-c2cn(C)nc2C)n1.
What is the InChIKey of 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is JQSQDPXQHCJTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-13-4-5-17(30(28,29)23-9-15-6-16(27)7-15)8-18(13)20-10-22-11-21(24-20)19-12-26(3)25-14(19)2/h4-5,8,10-12,15-16,23,27H,6-7,9H2,1-3H3.
What are the key properties of 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide?
3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).