methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate

C14H17N3O5S — CID 51098554

IUPACmethyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(NS(=O)(=O)c2cn[nH]c2)c1
InChIInChI=1S/C14H17N3O5S/c1-9(2)22-13-5-4-10(14(18)21-3)6-12(13)17-23(19,20)11-7-15-16-8-11/h4-9,17H,1-3H3,(H,15,16)
InChIKeyLKSPDEVTBINJMI-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.78
Rot. Bonds6

About methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate

methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate (PubChem CID 51098554) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate
PubChem CID51098554
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Namemethyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(NS(=O)(=O)c2cn[nH]c2)c1
InChIInChI=1S/C14H17N3O5S/c1-9(2)22-13-5-4-10(14(18)21-3)6-12(13)17-23(19,20)11-7-15-16-8-11/h4-9,17H,1-3H3,(H,15,16)
InChIKeyLKSPDEVTBINJMI-UHFFFAOYSA-N
XLogP1.78
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methyl-4-propan-2-yloxyphenyl)-1H-pyrazole-4-sulfonamide
CID 47267972
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
3-methyl-4-(1H-pyrazol-4-ylsulfonylamino)benzoic acid
CID 54937391
methyl 4-methoxy-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 3707700
methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate
CID 3798192
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate
CID 165461434
N-(4-chloro-2,5-dimethoxyphenyl)-1H-pyrazole-4-sulfonamide
CID 60912014
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 4-methoxy-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 3408360
N-(2-hydroxyphenyl)-1H-pyrazole-4-sulfonamide
CID 60917040
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011

Frequently Asked Questions

What is the IUPAC name of methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate?
The IUPAC name of methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate (CID 51098554) is methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate.
What is the SMILES notation for methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate?
The canonical SMILES for methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate is COC(=O)c1ccc(OC(C)C)c(NS(=O)(=O)c2cn[nH]c2)c1.
What is the InChIKey of methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate?
The InChIKey is LKSPDEVTBINJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-9(2)22-13-5-4-10(14(18)21-3)6-12(13)17-23(19,20)11-7-15-16-8-11/h4-9,17H,1-3H3,(H,15,16).
What are the key properties of methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate?
methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate has a molecular weight of 339.37 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate is sourced from PubChem (CID 51098554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).