4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol

C19H22N4O3S — CID 118642005

IUPAC4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol
SMILESCc1cc(Nc2cc(S(=O)(=O)c3ccccc3)cc(CCCCO)n2)n[nH]1
InChIInChI=1S/C19H22N4O3S/c1-14-11-19(23-22-14)21-18-13-17(12-15(20-18)7-5-6-10-24)27(25,26)16-8-3-2-4-9-16/h2-4,8-9,11-13,24H,5-7,10H2,1H3,(H2,20,21,22,23)
InChIKeyRXMCFXKLQNFTGE-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.00
Rot. Bonds8

About 4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol

4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol (PubChem CID 118642005) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol
PubChem CID118642005
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol
SMILESCc1cc(Nc2cc(S(=O)(=O)c3ccccc3)cc(CCCCO)n2)n[nH]1
InChIInChI=1S/C19H22N4O3S/c1-14-11-19(23-22-14)21-18-13-17(12-15(20-18)7-5-6-10-24)27(25,26)16-8-3-2-4-9-16/h2-4,8-9,11-13,24H,5-7,10H2,1H3,(H2,20,21,22,23)
InChIKeyRXMCFXKLQNFTGE-UHFFFAOYSA-N
XLogP3.00
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol?
The IUPAC name of 4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol (CID 118642005) is 4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol.
What is the SMILES notation for 4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol?
The canonical SMILES for 4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol is Cc1cc(Nc2cc(S(=O)(=O)c3ccccc3)cc(CCCCO)n2)n[nH]1.
What is the InChIKey of 4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol?
The InChIKey is RXMCFXKLQNFTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-14-11-19(23-22-14)21-18-13-17(12-15(20-18)7-5-6-10-24)27(25,26)16-8-3-2-4-9-16/h2-4,8-9,11-13,24H,5-7,10H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol?
4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol has a molecular weight of 386.48 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]butan-1-ol is sourced from PubChem (CID 118642005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).