1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea

C27H24FN3O3S — CID 30373104

IUPAC1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea
SMILESO=C(NCc1cccc2ccccc12)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C27H24FN3O3S/c28-22-11-14-24(15-12-22)35(33,34)31-16-4-8-20-10-13-23(17-26(20)31)30-27(32)29-18-21-7-3-6-19-5-1-2-9-25(19)21/h1-3,5-7,9-15,17H,4,8,16,18H2,(H2,29,30,32)
InChIKeyYWZLSCKDKODWCM-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.44
Rot. Bonds5

About 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea

1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea (PubChem CID 30373104) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea
PubChem CID30373104
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC Name1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea
SMILESO=C(NCc1cccc2ccccc12)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C27H24FN3O3S/c28-22-11-14-24(15-12-22)35(33,34)31-16-4-8-20-10-13-23(17-26(20)31)30-27(32)29-18-21-7-3-6-19-5-1-2-9-25(19)21/h1-3,5-7,9-15,17H,4,8,16,18H2,(H2,29,30,32)
InChIKeyYWZLSCKDKODWCM-UHFFFAOYSA-N
XLogP5.44
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)urea
CID 30372783
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-phenylpropanamide
CID 18565145
2,6-dichloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282851
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-phenoxyacetamide
CID 18565135
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-benzylurea
CID 30374124
3-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 18565205
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-1H-pyrrole-2-carboxamide
CID 90088376
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzamide
CID 16835287
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methylbenzamide
CID 18565156
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
CID 18565104
1-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(4-chlorophenyl)urea
CID 30372801
1-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-3-[(4-fluorophenyl)methyl]urea
CID 30372619

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea (CID 30373104) is 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea is O=C(NCc1cccc2ccccc12)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea?
The InChIKey is YWZLSCKDKODWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c28-22-11-14-24(15-12-22)35(33,34)31-16-4-8-20-10-13-23(17-26(20)31)30-27(32)29-18-21-7-3-6-19-5-1-2-9-25(19)21/h1-3,5-7,9-15,17H,4,8,16,18H2,(H2,29,30,32).
What are the key properties of 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea?
1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea has a molecular weight of 489.57 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-(naphthalen-1-ylmethyl)urea is sourced from PubChem (CID 30373104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).