N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide

C16H16N6O4S — CID 122188271

IUPACN,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
SMILESCc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1
InChIInChI=1S/C16H16N6O4S/c1-11-4-5-14(22(23)24)8-15(11)27(25,26)20(3)17-9-13-10-18-21-7-6-12(2)19-16(13)21/h4-10H,1-3H3/b17-9+
InChIKeyQZIMFEZMFNJUKH-RQZCQDPDSA-N
MW388.41 g/mol
LogP1.91
Rot. Bonds5

About N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide

N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide (PubChem CID 122188271) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
PubChem CID122188271
Molecular FormulaC16H16N6O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC NameN,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
SMILESCc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1
InChIInChI=1S/C16H16N6O4S/c1-11-4-5-14(22(23)24)8-15(11)27(25,26)20(3)17-9-13-10-18-21-7-6-12(2)19-16(13)21/h4-10H,1-3H3/b17-9+
InChIKeyQZIMFEZMFNJUKH-RQZCQDPDSA-N
XLogP1.91
TPSA123.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide?
The IUPAC name of N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide (CID 122188271) is N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide?
The canonical SMILES for N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide is Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1.
What is the InChIKey of N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide?
The InChIKey is QZIMFEZMFNJUKH-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H16N6O4S/c1-11-4-5-14(22(23)24)8-15(11)27(25,26)20(3)17-9-13-10-18-21-7-6-12(2)19-16(13)21/h4-10H,1-3H3/b17-9+.
What are the key properties of N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide?
N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide has a molecular weight of 388.41 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 122188271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).