N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

C29H24FN3O3S2 — CID 52932296

IUPACN-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(NC1Cc2cc(-c3ccc(F)cc3)ccc2N(Cc2ccccc2)C1)c1ccc(-c2ccon2)s1
InChIInChI=1S/C29H24FN3O3S2/c30-24-9-6-21(7-10-24)22-8-11-27-23(16-22)17-25(19-33(27)18-20-4-2-1-3-5-20)32-38(34,35)29-13-12-28(37-29)26-14-15-36-31-26/h1-16,25,32H,17-19H2
InChIKeyBXHKQRGBLYZQAH-UHFFFAOYSA-N
MW545.66 g/mol
LogP6.12
Rot. Bonds7

About N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (PubChem CID 52932296) has the molecular formula C29H24FN3O3S2 and a molecular weight of 545.66 g/mol. Its IUPAC name is N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
PubChem CID52932296
Molecular FormulaC29H24FN3O3S2
Molecular Weight545.66 g/mol
Exact Mass545.12
IUPAC NameN-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(NC1Cc2cc(-c3ccc(F)cc3)ccc2N(Cc2ccccc2)C1)c1ccc(-c2ccon2)s1
InChIInChI=1S/C29H24FN3O3S2/c30-24-9-6-21(7-10-24)22-8-11-27-23(16-22)17-25(19-33(27)18-20-4-2-1-3-5-20)32-38(34,35)29-13-12-28(37-29)26-14-15-36-31-26/h1-16,25,32H,17-19H2
InChIKeyBXHKQRGBLYZQAH-UHFFFAOYSA-N
XLogP6.12
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (CID 52932296) is N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is O=S(=O)(NC1Cc2cc(-c3ccc(F)cc3)ccc2N(Cc2ccccc2)C1)c1ccc(-c2ccon2)s1.
What is the InChIKey of N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The InChIKey is BXHKQRGBLYZQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O3S2/c30-24-9-6-21(7-10-24)22-8-11-27-23(16-22)17-25(19-33(27)18-20-4-2-1-3-5-20)32-38(34,35)29-13-12-28(37-29)26-14-15-36-31-26/h1-16,25,32H,17-19H2.
What are the key properties of N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide has a molecular weight of 545.66 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-6-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 52932296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).