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

C26H27N5O3S — CID 86346631

IUPAC4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESO=S(=O)(c1ccccc1)c1cc(Nc2cc(-c3ccccc3)[nH]n2)nc(NC2CCC(O)CC2)c1
InChIInChI=1S/C26H27N5O3S/c32-20-13-11-19(12-14-20)27-24-15-22(35(33,34)21-9-5-2-6-10-21)16-25(28-24)29-26-17-23(30-31-26)18-7-3-1-4-8-18/h1-10,15-17,19-20,32H,11-14H2,(H3,27,28,29,30,31)
InChIKeyYIGXUZJWVOKKIO-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.76
Rot. Bonds7

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

4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 86346631) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID86346631
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESO=S(=O)(c1ccccc1)c1cc(Nc2cc(-c3ccccc3)[nH]n2)nc(NC2CCC(O)CC2)c1
InChIInChI=1S/C26H27N5O3S/c32-20-13-11-19(12-14-20)27-24-15-22(35(33,34)21-9-5-2-6-10-21)16-25(28-24)29-26-17-23(30-31-26)18-7-3-1-4-8-18/h1-10,15-17,19-20,32H,11-14H2,(H3,27,28,29,30,31)
InChIKeyYIGXUZJWVOKKIO-UHFFFAOYSA-N
XLogP4.76
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol (CID 86346631) is 4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol is O=S(=O)(c1ccccc1)c1cc(Nc2cc(-c3ccccc3)[nH]n2)nc(NC2CCC(O)CC2)c1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is YIGXUZJWVOKKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c32-20-13-11-19(12-14-20)27-24-15-22(35(33,34)21-9-5-2-6-10-21)16-25(28-24)29-26-17-23(30-31-26)18-7-3-1-4-8-18/h1-10,15-17,19-20,32H,11-14H2,(H3,27,28,29,30,31).
What are the key properties of 4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol?
4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 489.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)-6-[(5-phenyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 86346631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).