N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide

C21H25N5O3S — CID 98066094

IUPACN-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide
SMILESCc1cc2nccc(C3CCC(CNC(=O)c4cccc(S(N)(=O)=O)c4)CC3)n2n1
InChIInChI=1S/C21H25N5O3S/c1-14-11-20-23-10-9-19(26(20)25-14)16-7-5-15(6-8-16)13-24-21(27)17-3-2-4-18(12-17)30(22,28)29/h2-4,9-12,15-16H,5-8,13H2,1H3,(H,24,27)(H2,22,28,29)
InChIKeyNSJZZFQXKFGWDD-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.39
Rot. Bonds5

About N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide

N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide (PubChem CID 98066094) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide
PubChem CID98066094
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide
SMILESCc1cc2nccc(C3CCC(CNC(=O)c4cccc(S(N)(=O)=O)c4)CC3)n2n1
InChIInChI=1S/C21H25N5O3S/c1-14-11-20-23-10-9-19(26(20)25-14)16-7-5-15(6-8-16)13-24-21(27)17-3-2-4-18(12-17)30(22,28)29/h2-4,9-12,15-16H,5-8,13H2,1H3,(H,24,27)(H2,22,28,29)
InChIKeyNSJZZFQXKFGWDD-UHFFFAOYSA-N
XLogP2.39
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide?
The IUPAC name of N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide (CID 98066094) is N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide.
What is the SMILES notation for N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide?
The canonical SMILES for N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide is Cc1cc2nccc(C3CCC(CNC(=O)c4cccc(S(N)(=O)=O)c4)CC3)n2n1.
What is the InChIKey of N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide?
The InChIKey is NSJZZFQXKFGWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-11-20-23-10-9-19(26(20)25-14)16-7-5-15(6-8-16)13-24-21(27)17-3-2-4-18(12-17)30(22,28)29/h2-4,9-12,15-16H,5-8,13H2,1H3,(H,24,27)(H2,22,28,29).
What are the key properties of N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide?
N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide has a molecular weight of 427.53 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)cyclohexyl]methyl]-3-sulfamoylbenzamide is sourced from PubChem (CID 98066094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).