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

C16H16ClN5O4S — CID 122188280

IUPACN-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CCc1cnn2ccc(Cl)nc12
InChIInChI=1S/C16H16ClN5O4S/c1-11-3-4-13(22(23)24)9-14(11)27(25,26)20(2)7-5-12-10-18-21-8-6-15(17)19-16(12)21/h3-4,6,8-10H,5,7H2,1-2H3
InChIKeyTZRFJDYUNMZHNZ-UHFFFAOYSA-N
MW409.86 g/mol
LogP2.46
Rot. Bonds6

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

N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 122188280) has the molecular formula C16H16ClN5O4S and a molecular weight of 409.86 g/mol. Its IUPAC name is N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
PubChem CID122188280
Molecular FormulaC16H16ClN5O4S
Molecular Weight409.86 g/mol
Exact Mass409.06
IUPAC NameN-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CCc1cnn2ccc(Cl)nc12
InChIInChI=1S/C16H16ClN5O4S/c1-11-3-4-13(22(23)24)9-14(11)27(25,26)20(2)7-5-12-10-18-21-8-6-15(17)19-16(12)21/h3-4,6,8-10H,5,7H2,1-2H3
InChIKeyTZRFJDYUNMZHNZ-UHFFFAOYSA-N
XLogP2.46
TPSA110.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 52.46
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide (CID 122188280) is N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)CCc1cnn2ccc(Cl)nc12.
What is the InChIKey of N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is TZRFJDYUNMZHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O4S/c1-11-3-4-13(22(23)24)9-14(11)27(25,26)20(2)7-5-12-10-18-21-8-6-15(17)19-16(12)21/h3-4,6,8-10H,5,7H2,1-2H3.
What are the key properties of N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide?
N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 409.86 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 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]-N,2-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 122188280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).