N-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide

C22H20ClFN4O2S — CID 46394922

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(C)n2ncc(-c3ccc(C)c(S(=O)(=O)NCc4ccc(F)cc4Cl)c3)c2n1
InChIInChI=1S/C22H20ClFN4O2S/c1-13-4-5-16(19-12-25-28-15(3)8-14(2)27-22(19)28)9-21(13)31(29,30)26-11-17-6-7-18(24)10-20(17)23/h4-10,12,26H,11H2,1-3H3
InChIKeyLRUSHWQXARIZGV-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.59
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide

N-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide (PubChem CID 46394922) has the molecular formula C22H20ClFN4O2S and a molecular weight of 458.95 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
PubChem CID46394922
Molecular FormulaC22H20ClFN4O2S
Molecular Weight458.95 g/mol
Exact Mass458.10
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(C)n2ncc(-c3ccc(C)c(S(=O)(=O)NCc4ccc(F)cc4Cl)c3)c2n1
InChIInChI=1S/C22H20ClFN4O2S/c1-13-4-5-16(19-12-25-28-15(3)8-14(2)27-22(19)28)9-21(13)31(29,30)26-11-17-6-7-18(24)10-20(17)23/h4-10,12,26H,11H2,1-3H3
InChIKeyLRUSHWQXARIZGV-UHFFFAOYSA-N
XLogP4.59
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 134138026
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CID 134141075
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CID 134142679
CID 134142679
CID 134155258
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CID 162395828
CID 162395828
CID 15954999
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CID 90313645
CID 90313645

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide (CID 46394922) is N-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide is Cc1cc(C)n2ncc(-c3ccc(C)c(S(=O)(=O)NCc4ccc(F)cc4Cl)c3)c2n1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide?
The InChIKey is LRUSHWQXARIZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2S/c1-13-4-5-16(19-12-25-28-15(3)8-14(2)27-22(19)28)9-21(13)31(29,30)26-11-17-6-7-18(24)10-20(17)23/h4-10,12,26H,11H2,1-3H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide?
N-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide has a molecular weight of 458.95 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 46394922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).