N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride

C23H28ClFN4O5S2 — CID 171614426

IUPACN-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N(C)S(=O)(=O)N3CCOCC3)c2)c1.Cl
InChIInChI=1S/C23H27FN4O5S2.ClH/c1-25-16-18-14-23(21-8-3-4-9-22(21)24)28(17-18)34(29,30)20-7-5-6-19(15-20)26(2)35(31,32)27-10-12-33-13-11-27;/h3-9,14-15,17,25H,10-13,16H2,1-2H3;1H
InChIKeyCJESGNXDZUAZRB-UHFFFAOYSA-N
MW559.09 g/mol
LogP2.69
Rot. Bonds8

About N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride

N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride (PubChem CID 171614426) has the molecular formula C23H28ClFN4O5S2 and a molecular weight of 559.09 g/mol. Its IUPAC name is N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride
PubChem CID171614426
Molecular FormulaC23H28ClFN4O5S2
Molecular Weight559.09 g/mol
Exact Mass558.12
IUPAC NameN-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N(C)S(=O)(=O)N3CCOCC3)c2)c1.Cl
InChIInChI=1S/C23H27FN4O5S2.ClH/c1-25-16-18-14-23(21-8-3-4-9-22(21)24)28(17-18)34(29,30)20-7-5-6-19(15-20)26(2)35(31,32)27-10-12-33-13-11-27;/h3-9,14-15,17,25H,10-13,16H2,1-2H3;1H
InChIKeyCJESGNXDZUAZRB-UHFFFAOYSA-N
XLogP2.69
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.09
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride?
The IUPAC name of N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride (CID 171614426) is N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride?
The canonical SMILES for N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N(C)S(=O)(=O)N3CCOCC3)c2)c1.Cl.
What is the InChIKey of N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride?
The InChIKey is CJESGNXDZUAZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5S2.ClH/c1-25-16-18-14-23(21-8-3-4-9-22(21)24)28(17-18)34(29,30)20-7-5-6-19(15-20)26(2)35(31,32)27-10-12-33-13-11-27;/h3-9,14-15,17,25H,10-13,16H2,1-2H3;1H.
What are the key properties of N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride?
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride has a molecular weight of 559.09 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmorpholine-4-sulfonamide;hydrochloride is sourced from PubChem (CID 171614426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).