5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide

C16H16ClN3O4S — CID 3841365

IUPAC5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide
SMILESCc1nn(C)c(C)c1N(C(=O)c1cc2cc(Cl)ccc2o1)S(C)(=O)=O
InChIInChI=1S/C16H16ClN3O4S/c1-9-15(10(2)19(3)18-9)20(25(4,22)23)16(21)14-8-11-7-12(17)5-6-13(11)24-14/h5-8H,1-4H3
InChIKeyVGFDBVGALICCGP-UHFFFAOYSA-N
MW381.84 g/mol
LogP3.04
Rot. Bonds3

About 5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide

5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide (PubChem CID 3841365) has the molecular formula C16H16ClN3O4S and a molecular weight of 381.84 g/mol. Its IUPAC name is 5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide
PubChem CID3841365
Molecular FormulaC16H16ClN3O4S
Molecular Weight381.84 g/mol
Exact Mass381.06
IUPAC Name5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide
SMILESCc1nn(C)c(C)c1N(C(=O)c1cc2cc(Cl)ccc2o1)S(C)(=O)=O
InChIInChI=1S/C16H16ClN3O4S/c1-9-15(10(2)19(3)18-9)20(25(4,22)23)16(21)14-8-11-7-12(17)5-6-13(11)24-14/h5-8H,1-4H3
InChIKeyVGFDBVGALICCGP-UHFFFAOYSA-N
XLogP3.04
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide (CID 3841365) is 5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide is Cc1nn(C)c(C)c1N(C(=O)c1cc2cc(Cl)ccc2o1)S(C)(=O)=O.
What is the InChIKey of 5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide?
The InChIKey is VGFDBVGALICCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S/c1-9-15(10(2)19(3)18-9)20(25(4,22)23)16(21)14-8-11-7-12(17)5-6-13(11)24-14/h5-8H,1-4H3.
What are the key properties of 5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide?
5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide has a molecular weight of 381.84 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3841365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).