methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid

C31H30BrN3O10S2 — CID 160518655

IUPACmethyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)c1c(Br)ccn1S(=O)(=O)c1ccccc1.COC(=O)c1c(C)ccn1S(=O)(=O)c1ccccc1.Cc1cc[nH]c1C(=O)O
InChIInChI=1S/C13H13NO4S.C12H10BrNO4S.C6H7NO2/c1-10-8-9-14(12(10)13(15)18-2)19(16,17)11-6-4-3-5-7-11;1-18-12(15)11-10(13)7-8-14(11)19(16,17)9-5-3-2-4-6-9;1-4-2-3-7-5(4)6(8)9/h3-9H,1-2H3;2-8H,1H3;2-3,7H,1H3,(H,8,9)
InChIKeyQTZGLWZKAYHRHQ-UHFFFAOYSA-N
MW748.63 g/mol
LogP5.12
Rot. Bonds7

About methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid

methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 160518655) has the molecular formula C31H30BrN3O10S2 and a molecular weight of 748.63 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID160518655
Molecular FormulaC31H30BrN3O10S2
Molecular Weight748.63 g/mol
Exact Mass747.06
IUPAC Namemethyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)c1c(Br)ccn1S(=O)(=O)c1ccccc1.COC(=O)c1c(C)ccn1S(=O)(=O)c1ccccc1.Cc1cc[nH]c1C(=O)O
InChIInChI=1S/C13H13NO4S.C12H10BrNO4S.C6H7NO2/c1-10-8-9-14(12(10)13(15)18-2)19(16,17)11-6-4-3-5-7-11;1-18-12(15)11-10(13)7-8-14(11)19(16,17)9-5-3-2-4-6-9;1-4-2-3-7-5(4)6(8)9/h3-9H,1-2H3;2-8H,1H3;2-3,7H,1H3,(H,8,9)
InChIKeyQTZGLWZKAYHRHQ-UHFFFAOYSA-N
XLogP5.12
TPSA183.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.63
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid (CID 160518655) is methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid is COC(=O)c1c(Br)ccn1S(=O)(=O)c1ccccc1.COC(=O)c1c(C)ccn1S(=O)(=O)c1ccccc1.Cc1cc[nH]c1C(=O)O.
What is the InChIKey of methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is QTZGLWZKAYHRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S.C12H10BrNO4S.C6H7NO2/c1-10-8-9-14(12(10)13(15)18-2)19(16,17)11-6-4-3-5-7-11;1-18-12(15)11-10(13)7-8-14(11)19(16,17)9-5-3-2-4-6-9;1-4-2-3-7-5(4)6(8)9/h3-9H,1-2H3;2-8H,1H3;2-3,7H,1H3,(H,8,9).
What are the key properties of methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid?
methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 748.63 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-3-bromopyrrole-2-carboxylate;methyl 1-(benzenesulfonyl)-3-methylpyrrole-2-carboxylate;3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 160518655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).