2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid

C9H13N3O6S — CID 113279548

IUPAC2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCOC(=O)CS(=O)(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C9H13N3O6S/c1-12-4-6(3-10-12)8(9(14)15)11-19(16,17)5-7(13)18-2/h3-4,8,11H,5H2,1-2H3,(H,14,15)
InChIKeyBOOBMPWXDJJEFN-UHFFFAOYSA-N
MW291.29 g/mol
LogP-1.36
Rot. Bonds6

About 2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 113279548) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID113279548
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCOC(=O)CS(=O)(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C9H13N3O6S/c1-12-4-6(3-10-12)8(9(14)15)11-19(16,17)5-7(13)18-2/h3-4,8,11H,5H2,1-2H3,(H,14,15)
InChIKeyBOOBMPWXDJJEFN-UHFFFAOYSA-N
XLogP-1.36
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid
CID 82840501
2-(difluoromethylsulfonylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288368
2-(cyclopropylsulfamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 114533414
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-[(4-chlorophenyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288364
2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 106139090
2-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)sulfonylamino]acetic acid
CID 115288348
2-[(2-methoxy-2-methylpropanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103019116
methyl 2-(2-methylpropylamino)-2-(1-methylpyrazol-4-yl)acetate
CID 61002889
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289196
2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289346
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 113279548) is 2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid is COC(=O)CS(=O)(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is BOOBMPWXDJJEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-12-4-6(3-10-12)8(9(14)15)11-19(16,17)5-7(13)18-2/h3-4,8,11H,5H2,1-2H3,(H,14,15).
What are the key properties of 2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 291.29 g/mol, XLogP of -1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 113279548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).