2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid

C8H13N3O6S2 — CID 82840501

IUPAC2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid
SMILESCn1cc(C(NS(=O)(=O)CS(C)(=O)=O)C(=O)O)cn1
InChIInChI=1S/C8H13N3O6S2/c1-11-4-6(3-9-11)7(8(12)13)10-19(16,17)5-18(2,14)15/h3-4,7,10H,5H2,1-2H3,(H,12,13)
InChIKeyRRJVMQCFSVMGIO-UHFFFAOYSA-N
MW311.34 g/mol
LogP-1.53
Rot. Bonds6

About 2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid

2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid (PubChem CID 82840501) has the molecular formula C8H13N3O6S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid
PubChem CID82840501
Molecular FormulaC8H13N3O6S2
Molecular Weight311.34 g/mol
Exact Mass311.02
IUPAC Name2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid
SMILESCn1cc(C(NS(=O)(=O)CS(C)(=O)=O)C(=O)O)cn1
InChIInChI=1S/C8H13N3O6S2/c1-11-4-6(3-9-11)7(8(12)13)10-19(16,17)5-18(2,14)15/h3-4,7,10H,5H2,1-2H3,(H,12,13)
InChIKeyRRJVMQCFSVMGIO-UHFFFAOYSA-N
XLogP-1.53
TPSA135.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279548
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-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid (CID 82840501) is 2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid is Cn1cc(C(NS(=O)(=O)CS(C)(=O)=O)C(=O)O)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid?
The InChIKey is RRJVMQCFSVMGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O6S2/c1-11-4-6(3-9-11)7(8(12)13)10-19(16,17)5-18(2,14)15/h3-4,7,10H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid?
2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid has a molecular weight of 311.34 g/mol, XLogP of -1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-2-(methylsulfonylmethylsulfonylamino)acetic acid is sourced from PubChem (CID 82840501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).