methyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate

C14H17N3O4S — CID 6465920

IUPACmethyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate
SMILESCCn1cc(S(=O)(=O)Nc2cc(C(=O)OC)ccc2C)cn1
InChIInChI=1S/C14H17N3O4S/c1-4-17-9-12(8-15-17)22(19,20)16-13-7-11(14(18)21-3)6-5-10(13)2/h5-9,16H,4H2,1-3H3
InChIKeyHFTQOTURFJHBEH-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.80
Rot. Bonds5

About methyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate

methyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate (PubChem CID 6465920) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate
PubChem CID6465920
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Namemethyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate
SMILESCCn1cc(S(=O)(=O)Nc2cc(C(=O)OC)ccc2C)cn1
InChIInChI=1S/C14H17N3O4S/c1-4-17-9-12(8-15-17)22(19,20)16-13-7-11(14(18)21-3)6-5-10(13)2/h5-9,16H,4H2,1-3H3
InChIKeyHFTQOTURFJHBEH-UHFFFAOYSA-N
XLogP1.80
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate (CID 6465920) is methyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate is CCn1cc(S(=O)(=O)Nc2cc(C(=O)OC)ccc2C)cn1.
What is the InChIKey of methyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate?
The InChIKey is HFTQOTURFJHBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-4-17-9-12(8-15-17)22(19,20)16-13-7-11(14(18)21-3)6-5-10(13)2/h5-9,16H,4H2,1-3H3.
What are the key properties of methyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate?
methyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate has a molecular weight of 323.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-ethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 6465920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).