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

C16H16ClN5O4S2 — CID 122188268

IUPACN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIInChI=1S/C16H16ClN5O4S2/c1-11-4-5-13(27(3,23)24)8-14(11)28(25,26)21(2)18-9-12-10-19-22-7-6-15(17)20-16(12)22/h4-10H,1-3H3/b18-9+
InChIKeyKLRSZDNRABGRPL-GIJQJNRQSA-N
MW441.92 g/mol
LogP1.75
Rot. Bonds5

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

N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide (PubChem CID 122188268) has the molecular formula C16H16ClN5O4S2 and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide
PubChem CID122188268
Molecular FormulaC16H16ClN5O4S2
Molecular Weight441.92 g/mol
Exact Mass441.03
IUPAC NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIInChI=1S/C16H16ClN5O4S2/c1-11-4-5-13(27(3,23)24)8-14(11)28(25,26)21(2)18-9-12-10-19-22-7-6-15(17)20-16(12)22/h4-10H,1-3H3/b18-9+
InChIKeyKLRSZDNRABGRPL-GIJQJNRQSA-N
XLogP1.75
TPSA114.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-5-cyano-N,2-dimethylbenzenesulfonamide
CID 122188281
3-[(3-Chlorophenyl)sulfonyl]-2-(methylsulfanyl)pyrazolo[1,5-A]pyrimidine
CID 53320927
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-cyano-N-methylbenzenesulfonamide
CID 122188256
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-cyano-N,2-dimethylbenzenesulfonamide
CID 122188266
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylbenzenesulfonamide
CID 122188250
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide
CID 122188257
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-4-fluoro-N-methylbenzenesulfonamide
CID 122188259
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide
CID 122188260
5-bromo-N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethylbenzenesulfonamide
CID 122188263
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-5-fluoro-N,2-dimethylbenzenesulfonamide
CID 122188267
3-(3-Methylphenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 58357705
6-(4-Methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 57326914

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide (CID 122188268) is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide is Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12.
What is the InChIKey of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide?
The InChIKey is KLRSZDNRABGRPL-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H16ClN5O4S2/c1-11-4-5-13(27(3,23)24)8-14(11)28(25,26)21(2)18-9-12-10-19-22-7-6-15(17)20-16(12)22/h4-10H,1-3H3/b18-9+.
What are the key properties of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide?
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide has a molecular weight of 441.92 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 122188268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).