N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C33H36FN3O2S2 — CID 118074343

IUPACN-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(Cc1cnc(-c3ccccc3)s1)C2
InChIInChI=1S/C33H36FN3O2S2/c34-31-19-25(10-6-9-24-7-4-5-8-24)13-16-32(31)36-41(38,39)30-15-14-28-22-37(18-17-27(28)20-30)23-29-21-35-33(40-29)26-11-2-1-3-12-26/h1-3,11-16,19-21,24,36H,4-10,17-18,22-23H2
InChIKeyAKARKYLQHOKILZ-UHFFFAOYSA-N
MW589.80 g/mol
LogP7.82
Rot. Bonds10

About N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 118074343) has the molecular formula C33H36FN3O2S2 and a molecular weight of 589.80 g/mol. Its IUPAC name is N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID118074343
Molecular FormulaC33H36FN3O2S2
Molecular Weight589.80 g/mol
Exact Mass589.22
IUPAC NameN-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(Cc1cnc(-c3ccccc3)s1)C2
InChIInChI=1S/C33H36FN3O2S2/c34-31-19-25(10-6-9-24-7-4-5-8-24)13-16-32(31)36-41(38,39)30-15-14-28-22-37(18-17-27(28)20-30)23-29-21-35-33(40-29)26-11-2-1-3-12-26/h1-3,11-16,19-21,24,36H,4-10,17-18,22-23H2
InChIKeyAKARKYLQHOKILZ-UHFFFAOYSA-N
XLogP7.82
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 118074343) is N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is O=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(Cc1cnc(-c3ccccc3)s1)C2.
What is the InChIKey of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is AKARKYLQHOKILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O2S2/c34-31-19-25(10-6-9-24-7-4-5-8-24)13-16-32(31)36-41(38,39)30-15-14-28-22-37(18-17-27(28)20-30)23-29-21-35-33(40-29)26-11-2-1-3-12-26/h1-3,11-16,19-21,24,36H,4-10,17-18,22-23H2.
What are the key properties of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 589.80 g/mol, XLogP of 7.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 118074343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).