4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide

C17H21N7O3S — CID 23645576

IUPAC4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2cc(NC3CCC(O)CC3)nc3ncnn23)cc1
InChIInChI=1S/C17H21N7O3S/c18-28(26,27)14-7-3-12(4-8-14)22-16-9-15(23-17-19-10-20-24(16)17)21-11-1-5-13(25)6-2-11/h3-4,7-11,13,22,25H,1-2,5-6H2,(H2,18,26,27)(H,19,20,21,23)
InChIKeyZXJZXTATRONGHN-UHFFFAOYSA-N
MW403.47 g/mol
LogP1.23
Rot. Bonds5

About 4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide

4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide (PubChem CID 23645576) has the molecular formula C17H21N7O3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide
PubChem CID23645576
Molecular FormulaC17H21N7O3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC Name4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2cc(NC3CCC(O)CC3)nc3ncnn23)cc1
InChIInChI=1S/C17H21N7O3S/c18-28(26,27)14-7-3-12(4-8-14)22-16-9-15(23-17-19-10-20-24(16)17)21-11-1-5-13(25)6-2-11/h3-4,7-11,13,22,25H,1-2,5-6H2,(H2,18,26,27)(H,19,20,21,23)
InChIKeyZXJZXTATRONGHN-UHFFFAOYSA-N
XLogP1.23
TPSA147.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide (CID 23645576) is 4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2cc(NC3CCC(O)CC3)nc3ncnn23)cc1.
What is the InChIKey of 4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide?
The InChIKey is ZXJZXTATRONGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3S/c18-28(26,27)14-7-3-12(4-8-14)22-16-9-15(23-17-19-10-20-24(16)17)21-11-1-5-13(25)6-2-11/h3-4,7-11,13,22,25H,1-2,5-6H2,(H2,18,26,27)(H,19,20,21,23).
What are the key properties of 4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide?
4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide has a molecular weight of 403.47 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide is sourced from PubChem (CID 23645576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).