N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide

C15H14ClN5O4S — CID 122188279

IUPACN-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1cnn2ccc(Cl)nc12
InChIInChI=1S/C15H14ClN5O4S/c1-10-2-3-12(21(22)23)8-13(10)26(24,25)18-6-4-11-9-17-20-7-5-14(16)19-15(11)20/h2-3,5,7-9,18H,4,6H2,1H3
InChIKeyFAWULGGSSGGIAH-UHFFFAOYSA-N
MW395.83 g/mol
LogP2.12
Rot. Bonds6

About N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide

N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 122188279) has the molecular formula C15H14ClN5O4S and a molecular weight of 395.83 g/mol. Its IUPAC name is N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID122188279
Molecular FormulaC15H14ClN5O4S
Molecular Weight395.83 g/mol
Exact Mass395.05
IUPAC NameN-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1cnn2ccc(Cl)nc12
InChIInChI=1S/C15H14ClN5O4S/c1-10-2-3-12(21(22)23)8-13(10)26(24,25)18-6-4-11-9-17-20-7-5-14(16)19-15(11)20/h2-3,5,7-9,18H,4,6H2,1H3
InChIKeyFAWULGGSSGGIAH-UHFFFAOYSA-N
XLogP2.12
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide
CID 162727235
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119989671
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 92676674
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43910093

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide (CID 122188279) is N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1cnn2ccc(Cl)nc12.
What is the InChIKey of N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is FAWULGGSSGGIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O4S/c1-10-2-3-12(21(22)23)8-13(10)26(24,25)18-6-4-11-9-17-20-7-5-14(16)19-15(11)20/h2-3,5,7-9,18H,4,6H2,1H3.
What are the key properties of N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 395.83 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 122188279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).