2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid

C13H17N3O4S2 — CID 50968277

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid
SMILESCc1cc(S(=O)(=O)NC(C(=O)O)c2c(C)n[nH]c2C)c(C)s1
InChIInChI=1S/C13H17N3O4S2/c1-6-5-10(9(4)21-6)22(19,20)16-12(13(17)18)11-7(2)14-15-8(11)3/h5,12,16H,1-4H3,(H,14,15)(H,17,18)
InChIKeySUWZMRHIBGEGSN-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.81
Rot. Bonds5

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid (PubChem CID 50968277) has the molecular formula C13H17N3O4S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid
PubChem CID50968277
Molecular FormulaC13H17N3O4S2
Molecular Weight343.43 g/mol
Exact Mass343.07
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid
SMILESCc1cc(S(=O)(=O)NC(C(=O)O)c2c(C)n[nH]c2C)c(C)s1
InChIInChI=1S/C13H17N3O4S2/c1-6-5-10(9(4)21-6)22(19,20)16-12(13(17)18)11-7(2)14-15-8(11)3/h5,12,16H,1-4H3,(H,14,15)(H,17,18)
InChIKeySUWZMRHIBGEGSN-UHFFFAOYSA-N
XLogP1.81
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid (CID 50968277) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid is Cc1cc(S(=O)(=O)NC(C(=O)O)c2c(C)n[nH]c2C)c(C)s1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid?
The InChIKey is SUWZMRHIBGEGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S2/c1-6-5-10(9(4)21-6)22(19,20)16-12(13(17)18)11-7(2)14-15-8(11)3/h5,12,16H,1-4H3,(H,14,15)(H,17,18).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid has a molecular weight of 343.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 50968277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).