N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C33H41FN2O3S — CID 102594337

About N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 102594337) has the molecular formula C33H41FN2O3S and a molecular weight of 564.77 g/mol. Its IUPAC name is N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• PubChem CID: 102594337
• Molecular Formula: C33H41FN2O3S
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.28
• IUPAC Name: N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• SMILES: CC(C)Oc1ccc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cc1
• InChI: InChI=1S/C33H41FN2O3S/c1-24(2)39-30-14-10-27(11-15-30)22-36-19-18-28-21-31(16-13-29(28)23-36)40(37,38)35-33-17-12-26(20-32(33)34)9-5-8-25-6-3-4-7-25/h10-17,20-21,24-25,35H,3-9,18-19,22-23H2,1-2H3
• InChIKey: GELZIKIFQXWGPV-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The IUPAC name of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 102594337) is N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

What is the SMILES notation for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The canonical SMILES for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CC(C)Oc1ccc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cc1.

What is the InChIKey of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The InChIKey is GELZIKIFQXWGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN2O3S/c1-24(2)39-30-14-10-27(11-15-30)22-36-19-18-28-21-31(16-13-29(28)23-36)40(37,38)35-33-17-12-26(20-32(33)34)9-5-8-25-6-3-4-7-25/h10-17,20-21,24-25,35H,3-9,18-19,22-23H2,1-2H3.

What are the key properties of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 564.77 g/mol, XLogP of 7.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 102594337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).