N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C24H25F4N5O2S2 — CID 71736899

IUPACN-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCN1CCN(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncc(F)s2)C3)CC1
InChIInChI=1S/C24H25F4N5O2S2/c1-31-9-11-32(12-10-31)21-13-17(24(26,27)28)5-6-20(21)19-4-2-3-16-15-33(8-7-18(16)19)37(34,35)30-23-29-14-22(25)36-23/h2-6,13-14H,7-12,15H2,1H3,(H,29,30)
InChIKeyJMHSSFSYBUYYML-UHFFFAOYSA-N
MW555.62 g/mol
LogP4.43
Rot. Bonds5

About N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 71736899) has the molecular formula C24H25F4N5O2S2 and a molecular weight of 555.62 g/mol. Its IUPAC name is N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID71736899
Molecular FormulaC24H25F4N5O2S2
Molecular Weight555.62 g/mol
Exact Mass555.14
IUPAC NameN-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCN1CCN(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncc(F)s2)C3)CC1
InChIInChI=1S/C24H25F4N5O2S2/c1-31-9-11-32(12-10-31)21-13-17(24(26,27)28)5-6-20(21)19-4-2-3-16-15-33(8-7-18(16)19)37(34,35)30-23-29-14-22(25)36-23/h2-6,13-14H,7-12,15H2,1H3,(H,29,30)
InChIKeyJMHSSFSYBUYYML-UHFFFAOYSA-N
XLogP4.43
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 71736899) is N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CN1CCN(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ncc(F)s2)C3)CC1.
What is the InChIKey of N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is JMHSSFSYBUYYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O2S2/c1-31-9-11-32(12-10-31)21-13-17(24(26,27)28)5-6-20(21)19-4-2-3-16-15-33(8-7-18(16)19)37(34,35)30-23-29-14-22(25)36-23/h2-6,13-14H,7-12,15H2,1H3,(H,29,30).
What are the key properties of N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 555.62 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 71736899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).