5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide

C20H27FN4O3S — CID 178151259

IUPAC5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide
SMILESCc1ccc([C@H](CN2CCN[C@H](C)C2)Oc2cnc(S(N)(=O)=O)c(C)c2)cc1F
InChIInChI=1S/C20H27FN4O3S/c1-13-4-5-16(9-18(13)21)19(12-25-7-6-23-15(3)11-25)28-17-8-14(2)20(24-10-17)29(22,26)27/h4-5,8-10,15,19,23H,6-7,11-12H2,1-3H3,(H2,22,26,27)/t15-,19+/m1/s1
InChIKeyCUUBRDIYUKQWEV-BEFAXECRSA-N
MW422.53 g/mol
LogP1.90
Rot. Bonds6

About 5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide

5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide (PubChem CID 178151259) has the molecular formula C20H27FN4O3S and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide
PubChem CID178151259
Molecular FormulaC20H27FN4O3S
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide
SMILESCc1ccc([C@H](CN2CCN[C@H](C)C2)Oc2cnc(S(N)(=O)=O)c(C)c2)cc1F
InChIInChI=1S/C20H27FN4O3S/c1-13-4-5-16(9-18(13)21)19(12-25-7-6-23-15(3)11-25)28-17-8-14(2)20(24-10-17)29(22,26)27/h4-5,8-10,15,19,23H,6-7,11-12H2,1-3H3,(H2,22,26,27)/t15-,19+/m1/s1
InChIKeyCUUBRDIYUKQWEV-BEFAXECRSA-N
XLogP1.90
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide?
The IUPAC name of 5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide (CID 178151259) is 5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide.
What is the SMILES notation for 5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide?
The canonical SMILES for 5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide is Cc1ccc([C@H](CN2CCN[C@H](C)C2)Oc2cnc(S(N)(=O)=O)c(C)c2)cc1F.
What is the InChIKey of 5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide?
The InChIKey is CUUBRDIYUKQWEV-BEFAXECRSA-N. The full InChI is InChI=1S/C20H27FN4O3S/c1-13-4-5-16(9-18(13)21)19(12-25-7-6-23-15(3)11-25)28-17-8-14(2)20(24-10-17)29(22,26)27/h4-5,8-10,15,19,23H,6-7,11-12H2,1-3H3,(H2,22,26,27)/t15-,19+/m1/s1.
What are the key properties of 5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide?
5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide has a molecular weight of 422.53 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide is sourced from PubChem (CID 178151259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).