1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea

C20H24FN3O3S — CID 30374459

IUPAC1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea
SMILESCCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3ccc(F)cc3)ccc21
InChIInChI=1S/C20H24FN3O3S/c1-2-12-28(26,27)24-11-3-4-16-13-18(9-10-19(16)24)23-20(25)22-14-15-5-7-17(21)8-6-15/h5-10,13H,2-4,11-12,14H2,1H3,(H2,22,23,25)
InChIKeyQRJPAIALTRWZKG-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.64
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea

1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea (PubChem CID 30374459) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea
PubChem CID30374459
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea
SMILESCCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3ccc(F)cc3)ccc21
InChIInChI=1S/C20H24FN3O3S/c1-2-12-28(26,27)24-11-3-4-16-13-18(9-10-19(16)24)23-20(25)22-14-15-5-7-17(21)8-6-15/h5-10,13H,2-4,11-12,14H2,1H3,(H2,22,23,25)
InChIKeyQRJPAIALTRWZKG-UHFFFAOYSA-N
XLogP3.64
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea (CID 30374459) is 1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea is CCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3ccc(F)cc3)ccc21.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea?
The InChIKey is QRJPAIALTRWZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-2-12-28(26,27)24-11-3-4-16-13-18(9-10-19(16)24)23-20(25)22-14-15-5-7-17(21)8-6-15/h5-10,13H,2-4,11-12,14H2,1H3,(H2,22,23,25).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea?
1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea has a molecular weight of 405.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea is sourced from PubChem (CID 30374459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).