N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide

C20H22FN3O4S2 — CID 175590494

IUPACN-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N(C)S(C)(=O)=O)c2)c1
InChIInChI=1S/C20H22FN3O4S2/c1-22-13-15-11-20(18-9-4-5-10-19(18)21)24(14-15)30(27,28)17-8-6-7-16(12-17)23(2)29(3,25)26/h4-12,14,22H,13H2,1-3H3
InChIKeyMSQUMVIJJNZDCK-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.65
Rot. Bonds7

About N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide

N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide (PubChem CID 175590494) has the molecular formula C20H22FN3O4S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide
PubChem CID175590494
Molecular FormulaC20H22FN3O4S2
Molecular Weight451.55 g/mol
Exact Mass451.10
IUPAC NameN-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N(C)S(C)(=O)=O)c2)c1
InChIInChI=1S/C20H22FN3O4S2/c1-22-13-15-11-20(18-9-4-5-10-19(18)21)24(14-15)30(27,28)17-8-6-7-16(12-17)23(2)29(3,25)26/h4-12,14,22H,13H2,1-3H3
InChIKeyMSQUMVIJJNZDCK-UHFFFAOYSA-N
XLogP2.65
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methylmethanesulfonamide?
The IUPAC name of N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide (CID 175590494) is N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N(C)S(C)(=O)=O)c2)c1.
What is the InChIKey of N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide?
The InChIKey is MSQUMVIJJNZDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S2/c1-22-13-15-11-20(18-9-4-5-10-19(18)21)24(14-15)30(27,28)17-8-6-7-16(12-17)23(2)29(3,25)26/h4-12,14,22H,13H2,1-3H3.
What are the key properties of N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide?
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 175590494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).