N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride

C22H26ClF2N3O4S2 — CID 171614438

IUPACN-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride
SMILESCNCc1cc(-c2ccc(F)cc2F)n(S(=O)(=O)c2cccc(NS(=O)(=O)CC(C)C)c2)c1.Cl
InChIInChI=1S/C22H25F2N3O4S2.ClH/c1-15(2)14-32(28,29)26-18-5-4-6-19(11-18)33(30,31)27-13-16(12-25-3)9-22(27)20-8-7-17(23)10-21(20)24;/h4-11,13,15,25-26H,12,14H2,1-3H3;1H
InChIKeyPEWABYKMOANVDJ-UHFFFAOYSA-N
MW534.05 g/mol
LogP4.21
Rot. Bonds9

About N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride

N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride (PubChem CID 171614438) has the molecular formula C22H26ClF2N3O4S2 and a molecular weight of 534.05 g/mol. Its IUPAC name is N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride
PubChem CID171614438
Molecular FormulaC22H26ClF2N3O4S2
Molecular Weight534.05 g/mol
Exact Mass533.10
IUPAC NameN-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride
SMILESCNCc1cc(-c2ccc(F)cc2F)n(S(=O)(=O)c2cccc(NS(=O)(=O)CC(C)C)c2)c1.Cl
InChIInChI=1S/C22H25F2N3O4S2.ClH/c1-15(2)14-32(28,29)26-18-5-4-6-19(11-18)33(30,31)27-13-16(12-25-3)9-22(27)20-8-7-17(23)10-21(20)24;/h4-11,13,15,25-26H,12,14H2,1-3H3;1H
InChIKeyPEWABYKMOANVDJ-UHFFFAOYSA-N
XLogP4.21
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.05
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride
CID 66925105
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CID 171614470
1-[5-(2,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66924833
(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide;dihydrochloride
CID 175482043
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
CID 90168780
(2S)-2-amino-N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 167299072
1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 130454904
1-[5-(2,5-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66925096
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-N-(oxetan-2-ylmethyl)aniline
CID 167299083
1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 163197631
1-[1-(3-chlorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 66925084
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide
CID 175590494

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride?
The IUPAC name of N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride (CID 171614438) is N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride is CNCc1cc(-c2ccc(F)cc2F)n(S(=O)(=O)c2cccc(NS(=O)(=O)CC(C)C)c2)c1.Cl.
What is the InChIKey of N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride?
The InChIKey is PEWABYKMOANVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4S2.ClH/c1-15(2)14-32(28,29)26-18-5-4-6-19(11-18)33(30,31)27-13-16(12-25-3)9-22(27)20-8-7-17(23)10-21(20)24;/h4-11,13,15,25-26H,12,14H2,1-3H3;1H.
What are the key properties of N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride?
N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride has a molecular weight of 534.05 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,4-difluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-2-methylpropane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 171614438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).