ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate

C14H16BrN3O4S — CID 39836984

IUPACethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2cnn(CC)c2)c(Br)c1
InChIInChI=1S/C14H16BrN3O4S/c1-3-18-9-11(8-16-18)17-23(20,21)13-6-5-10(7-12(13)15)14(19)22-4-2/h5-9,17H,3-4H2,1-2H3
InChIKeyCQLXLTPKFAGLAT-UHFFFAOYSA-N
MW402.27 g/mol
LogP2.64
Rot. Bonds6

About ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate

ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 39836984) has the molecular formula C14H16BrN3O4S and a molecular weight of 402.27 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate
PubChem CID39836984
Molecular FormulaC14H16BrN3O4S
Molecular Weight402.27 g/mol
Exact Mass401.00
IUPAC Nameethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2cnn(CC)c2)c(Br)c1
InChIInChI=1S/C14H16BrN3O4S/c1-3-18-9-11(8-16-18)17-23(20,21)13-6-5-10(7-12(13)15)14(19)22-4-2/h5-9,17H,3-4H2,1-2H3
InChIKeyCQLXLTPKFAGLAT-UHFFFAOYSA-N
XLogP2.64
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-bromo-N-(1-ethylpyrazol-4-yl)benzenesulfonamide
CID 43543211
ethyl 3-bromo-4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzoate
CID 39844390
ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
CID 35507607
4-ethyl-3-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 56813250
ethyl 4-amino-3-[(1-ethylpyrazol-4-yl)amino]benzoate
CID 82785137
ethyl 4-[(3-acetamido-4-fluorophenyl)sulfamoyl]-3-bromobenzoate
CID 35536346
5-amino-4-bromo-N-(1-ethylpyrazol-4-yl)-2-methoxybenzenesulfonamide
CID 81396831
2-amino-5-bromo-N-(1-ethylpyrazol-4-yl)-4-fluorobenzenesulfonamide
CID 106491419
4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 43430297
ethyl 3-[(1-ethyl-3-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 19683978
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
2-[4-[(2-bromo-4-fluorophenyl)sulfonylamino]pyrazol-1-yl]acetic acid
CID 61018509

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate?
The IUPAC name of ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate (CID 39836984) is ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)Nc2cnn(CC)c2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate?
The InChIKey is CQLXLTPKFAGLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O4S/c1-3-18-9-11(8-16-18)17-23(20,21)13-6-5-10(7-12(13)15)14(19)22-4-2/h5-9,17H,3-4H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate?
ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 402.27 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 39836984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).