6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide

C22H26FN4O4S+ — CID 178150239

IUPAC6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide
SMILESC=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2ccc(S(N)(=O)=O)cn2)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C22H26FN4O4S/c1-4-22(28)27-10-9-26(13-16(27)3)14-20(17-6-5-15(2)19(23)11-17)31-21-8-7-18(12-25-21)32(24,29)30/h4-8,11-12,20H,1,9-10,13-14H2,2-3H3,(H2,24,29,30)/q+1/t20-/m1/s1
InChIKeyDNIYWIPVHCMIMD-HXUWFJFHSA-N
MW461.54 g/mol
LogP1.80
Rot. Bonds7

About 6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide

6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide (PubChem CID 178150239) has the molecular formula C22H26FN4O4S+ and a molecular weight of 461.54 g/mol. Its IUPAC name is 6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide
PubChem CID178150239
Molecular FormulaC22H26FN4O4S+
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide
SMILESC=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2ccc(S(N)(=O)=O)cn2)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C22H26FN4O4S/c1-4-22(28)27-10-9-26(13-16(27)3)14-20(17-6-5-15(2)19(23)11-17)31-21-8-7-18(12-25-21)32(24,29)30/h4-8,11-12,20H,1,9-10,13-14H2,2-3H3,(H2,24,29,30)/q+1/t20-/m1/s1
InChIKeyDNIYWIPVHCMIMD-HXUWFJFHSA-N
XLogP1.80
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid
CID 178149666
3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-N,5-dimethylpyridine-2,6-dicarboxamide
CID 178149265
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-2-methyl-N-phenylbenzamide
CID 178150232
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide
CID 178150761
5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid
CID 178150289
tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178151492
tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178149270
tert-butyl 4-[2-[(S)-(3-fluoro-4-methylphenyl)-hydroxymethyl]prop-2-enyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150512
5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide
CID 178151259
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 178150268
5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide
CID 178149646
tert-butyl 4-[(2S)-2-(3-fluoro-4-methylphenyl)-2-[4-[(3-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-(oxetan-2-ylmethylcarbamoyl)phenoxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150202

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide?
The IUPAC name of 6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide (CID 178150239) is 6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide?
The canonical SMILES for 6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide is C=CC(=O)[N+]1=C(C)CN(C[C@@H](Oc2ccc(S(N)(=O)=O)cn2)c2ccc(C)c(F)c2)CC1.
What is the InChIKey of 6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide?
The InChIKey is DNIYWIPVHCMIMD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26FN4O4S/c1-4-22(28)27-10-9-26(13-16(27)3)14-20(17-6-5-15(2)19(23)11-17)31-21-8-7-18(12-25-21)32(24,29)30/h4-8,11-12,20H,1,9-10,13-14H2,2-3H3,(H2,24,29,30)/q+1/t20-/m1/s1.
What are the key properties of 6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide?
6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide has a molecular weight of 461.54 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]pyridine-3-sulfonamide is sourced from PubChem (CID 178150239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).