2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C31H41FN4O3S — CID 102594358

IUPAC2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2ncc(C(C)(C)C)cn2)C3)c(F)c1
InChIInChI=1S/C31H41FN4O3S/c1-5-6-7-8-17-39-26-10-12-29(28(32)19-26)35-40(37,38)27-11-9-24-22-36(15-13-23(24)18-27)16-14-30-33-20-25(21-34-30)31(2,3)4/h9-12,18-21,35H,5-8,13-17,22H2,1-4H3
InChIKeyYAYJKMXCNWHYBH-UHFFFAOYSA-N
MW568.76 g/mol
LogP6.27
Rot. Bonds12

About 2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 102594358) has the molecular formula C31H41FN4O3S and a molecular weight of 568.76 g/mol. Its IUPAC name is 2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID102594358
Molecular FormulaC31H41FN4O3S
Molecular Weight568.76 g/mol
Exact Mass568.29
IUPAC Name2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2ncc(C(C)(C)C)cn2)C3)c(F)c1
InChIInChI=1S/C31H41FN4O3S/c1-5-6-7-8-17-39-26-10-12-29(28(32)19-26)35-40(37,38)27-11-9-24-22-36(15-13-23(24)18-27)16-14-30-33-20-25(21-34-30)31(2,3)4/h9-12,18-21,35H,5-8,13-17,22H2,1-4H3
InChIKeyYAYJKMXCNWHYBH-UHFFFAOYSA-N
XLogP6.27
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 102594358) is 2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2ncc(C(C)(C)C)cn2)C3)c(F)c1.
What is the InChIKey of 2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is YAYJKMXCNWHYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O3S/c1-5-6-7-8-17-39-26-10-12-29(28(32)19-26)35-40(37,38)27-11-9-24-22-36(15-13-23(24)18-27)16-14-30-33-20-25(21-34-30)31(2,3)4/h9-12,18-21,35H,5-8,13-17,22H2,1-4H3.
What are the key properties of 2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 568.76 g/mol, XLogP of 6.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-tert-butylpyrimidin-2-yl)ethyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 102594358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).