1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea

C27H26FN3O4S — CID 42705441

IUPAC1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCN(c2ccc(F)cc2)S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C27H26FN3O4S/c1-35-25-9-4-8-23(19-25)30-27(32)29-16-5-17-31(24-13-11-22(28)12-14-24)36(33,34)26-15-10-20-6-2-3-7-21(20)18-26/h2-4,6-15,18-19H,5,16-17H2,1H3,(H2,29,30,32)
InChIKeyJMEZFTJJSRPXGC-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.39
Rot. Bonds9

About 1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea

1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea (PubChem CID 42705441) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea
PubChem CID42705441
Molecular FormulaC27H26FN3O4S
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC Name1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCN(c2ccc(F)cc2)S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C27H26FN3O4S/c1-35-25-9-4-8-23(19-25)30-27(32)29-16-5-17-31(24-13-11-22(28)12-14-24)36(33,34)26-15-10-20-6-2-3-7-21(20)18-26/h2-4,6-15,18-19H,5,16-17H2,1H3,(H2,29,30,32)
InChIKeyJMEZFTJJSRPXGC-UHFFFAOYSA-N
XLogP5.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 51290296
N-(3-chlorophenyl)-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126387654
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-naphthalen-2-ylacetamide
CID 1103810
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-naphthalen-2-ylacetamide
CID 126387449
1-[3-(N-(4-chlorophenyl)sulfonyl-4-fluoroanilino)propyl]-3-(2-methylphenyl)urea
CID 42705753
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30250363
1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
CID 42702260
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-naphthalen-2-ylurea
CID 78871672
ethyl 2-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531336
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methoxyphenyl)benzamide
CID 53282493
N-[2-[(3-methoxyphenyl)carbamoylamino]ethyl]acetamide
CID 47140507
methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
CID 3407595

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea (CID 42705441) is 1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCCCN(c2ccc(F)cc2)S(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of 1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea?
The InChIKey is JMEZFTJJSRPXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-35-25-9-4-8-23(19-25)30-27(32)29-16-5-17-31(24-13-11-22(28)12-14-24)36(33,34)26-15-10-20-6-2-3-7-21(20)18-26/h2-4,6-15,18-19H,5,16-17H2,1H3,(H2,29,30,32).
What are the key properties of 1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea?
1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea has a molecular weight of 507.59 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluoro-N-naphthalen-2-ylsulfonylanilino)propyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 42705441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).