4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol

C21H25N5O3S — CID 118641944

IUPAC4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESCn1cnc(Nc2cc(S(=O)(=O)c3ccccc3)cc(NC3CCC(O)CC3)n2)c1
InChIInChI=1S/C21H25N5O3S/c1-26-13-21(22-14-26)25-20-12-18(30(28,29)17-5-3-2-4-6-17)11-19(24-20)23-15-7-9-16(27)10-8-15/h2-6,11-16,27H,7-10H2,1H3,(H2,23,24,25)
InChIKeyKUYRNJZDMACMLE-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.11
Rot. Bonds6

About 4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol

4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 118641944) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID118641944
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESCn1cnc(Nc2cc(S(=O)(=O)c3ccccc3)cc(NC3CCC(O)CC3)n2)c1
InChIInChI=1S/C21H25N5O3S/c1-26-13-21(22-14-26)25-20-12-18(30(28,29)17-5-3-2-4-6-17)11-19(24-20)23-15-7-9-16(27)10-8-15/h2-6,11-16,27H,7-10H2,1H3,(H2,23,24,25)
InChIKeyKUYRNJZDMACMLE-UHFFFAOYSA-N
XLogP3.11
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol (CID 118641944) is 4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol is Cn1cnc(Nc2cc(S(=O)(=O)c3ccccc3)cc(NC3CCC(O)CC3)n2)c1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is KUYRNJZDMACMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-26-13-21(22-14-26)25-20-12-18(30(28,29)17-5-3-2-4-6-17)11-19(24-20)23-15-7-9-16(27)10-8-15/h2-6,11-16,27H,7-10H2,1H3,(H2,23,24,25).
What are the key properties of 4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol?
4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 427.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 118641944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).