N-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide

C18H21N5O4S — CID 11463818

IUPACN-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide
SMILESCCCCN(c1cccc(-c2ccnc3c([N+](=O)[O-])cnn23)c1)S(=O)(=O)CC
InChIInChI=1S/C18H21N5O4S/c1-3-5-11-21(28(26,27)4-2)15-8-6-7-14(12-15)16-9-10-19-18-17(23(24)25)13-20-22(16)18/h6-10,12-13H,3-5,11H2,1-2H3
InChIKeyQDSYKTWFSCPDET-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.26
Rot. Bonds8

About N-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide

N-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide (PubChem CID 11463818) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide
PubChem CID11463818
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC NameN-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide
SMILESCCCCN(c1cccc(-c2ccnc3c([N+](=O)[O-])cnn23)c1)S(=O)(=O)CC
InChIInChI=1S/C18H21N5O4S/c1-3-5-11-21(28(26,27)4-2)15-8-6-7-14(12-15)16-9-10-19-18-17(23(24)25)13-20-22(16)18/h6-10,12-13H,3-5,11H2,1-2H3
InChIKeyQDSYKTWFSCPDET-UHFFFAOYSA-N
XLogP3.26
TPSA110.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.26
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-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide (CID 11463818) is N-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide is CCCCN(c1cccc(-c2ccnc3c([N+](=O)[O-])cnn23)c1)S(=O)(=O)CC.
What is the InChIKey of N-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide?
The InChIKey is QDSYKTWFSCPDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-3-5-11-21(28(26,27)4-2)15-8-6-7-14(12-15)16-9-10-19-18-17(23(24)25)13-20-22(16)18/h6-10,12-13H,3-5,11H2,1-2H3.
What are the key properties of N-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide?
N-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide has a molecular weight of 403.46 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 11463818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).