2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid

C11H15N3O5S — CID 79263055

IUPAC2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cc(S(N)(=O)=O)cn1C
InChIInChI=1S/C11H15N3O5S/c1-3-4-14(7-10(15)16)11(17)9-5-8(6-13(9)2)20(12,18)19/h3,5-6H,1,4,7H2,2H3,(H,15,16)(H2,12,18,19)
InChIKeyIYGOFKGBRYWETH-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.61
Rot. Bonds6

About 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid

2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid (PubChem CID 79263055) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid
PubChem CID79263055
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cc(S(N)(=O)=O)cn1C
InChIInChI=1S/C11H15N3O5S/c1-3-4-14(7-10(15)16)11(17)9-5-8(6-13(9)2)20(12,18)19/h3,5-6H,1,4,7H2,2H3,(H,15,16)(H2,12,18,19)
InChIKeyIYGOFKGBRYWETH-UHFFFAOYSA-N
XLogP-0.61
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]acetic acid
CID 61022936
3-[ethyl-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]butanoic acid
CID 62822599
N-(2-ethoxyethyl)-N-ethyl-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 63722565
4-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]butanoic acid
CID 16780234
1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 54876209
N-[(4-methoxyphenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide
CID 51123864
2-[(1-methylpyrazole-4-carbonyl)-prop-2-enylamino]acetic acid
CID 79264280
2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
N-cyclopentyl-N-ethyl-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 65387791
4-(diethylsulfamoyl)-1-methyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 55452972
ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate
CID 78978852
N-(2,2-dimethylpropyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 61381311

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid (CID 79263055) is 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)c1cc(S(N)(=O)=O)cn1C.
What is the InChIKey of 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid?
The InChIKey is IYGOFKGBRYWETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-3-4-14(7-10(15)16)11(17)9-5-8(6-13(9)2)20(12,18)19/h3,5-6H,1,4,7H2,2H3,(H,15,16)(H2,12,18,19).
What are the key properties of 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid?
2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid has a molecular weight of 301.32 g/mol, XLogP of -0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79263055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).