N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride

C21H24ClFN4O4S2 — CID 171614470

IUPACN-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NS(=O)(=O)NC3CC3)c2)c1.Cl
InChIInChI=1S/C21H23FN4O4S2.ClH/c1-23-13-15-11-21(19-7-2-3-8-20(19)22)26(14-15)31(27,28)18-6-4-5-17(12-18)25-32(29,30)24-16-9-10-16;/h2-8,11-12,14,16,23-25H,9-10,13H2,1H3;1H
InChIKeyJFWDNYIYKFIPOM-UHFFFAOYSA-N
MW515.03 g/mol
LogP3.08
Rot. Bonds9

About N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride

N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride (PubChem CID 171614470) has the molecular formula C21H24ClFN4O4S2 and a molecular weight of 515.03 g/mol. Its IUPAC name is N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride.

Molecular Properties

Compound NameN-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride
PubChem CID171614470
Molecular FormulaC21H24ClFN4O4S2
Molecular Weight515.03 g/mol
Exact Mass514.09
IUPAC NameN-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NS(=O)(=O)NC3CC3)c2)c1.Cl
InChIInChI=1S/C21H23FN4O4S2.ClH/c1-23-13-15-11-21(19-7-2-3-8-20(19)22)26(14-15)31(27,28)18-6-4-5-17(12-18)25-32(29,30)24-16-9-10-16;/h2-8,11-12,14,16,23-25H,9-10,13H2,1H3;1H
InChIKeyJFWDNYIYKFIPOM-UHFFFAOYSA-N
XLogP3.08
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride?
The IUPAC name of N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride (CID 171614470) is N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride.
What is the SMILES notation for N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride?
The canonical SMILES for N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(NS(=O)(=O)NC3CC3)c2)c1.Cl.
What is the InChIKey of N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride?
The InChIKey is JFWDNYIYKFIPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4S2.ClH/c1-23-13-15-11-21(19-7-2-3-8-20(19)22)26(14-15)31(27,28)18-6-4-5-17(12-18)25-32(29,30)24-16-9-10-16;/h2-8,11-12,14,16,23-25H,9-10,13H2,1H3;1H.
What are the key properties of N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride?
N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride has a molecular weight of 515.03 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylsulfamoyl)-3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylaniline;hydrochloride is sourced from PubChem (CID 171614470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).