1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea

C18H20FN3O3S — CID 1494097

IUPAC1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea
SMILESCc1cc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCCC1
InChIInChI=1S/C18H20FN3O3S/c1-13-12-15(6-9-17(13)22-10-2-3-11-22)20-18(23)21-26(24,25)16-7-4-14(19)5-8-16/h4-9,12H,2-3,10-11H2,1H3,(H2,20,21,23)
InChIKeyYNTHKSGPPNIEJH-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.24
Rot. Bonds4

About 1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea

1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea (PubChem CID 1494097) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea
PubChem CID1494097
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea
SMILESCc1cc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCCC1
InChIInChI=1S/C18H20FN3O3S/c1-13-12-15(6-9-17(13)22-10-2-3-11-22)20-18(23)21-26(24,25)16-7-4-14(19)5-8-16/h4-9,12H,2-3,10-11H2,1H3,(H2,20,21,23)
InChIKeyYNTHKSGPPNIEJH-UHFFFAOYSA-N
XLogP3.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 78828374
3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 38117000
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 24525568
1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea
CID 5020019
1-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 2375417
2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055154
1-(benzenesulfonyl)-3-(3,4-dimethylphenyl)urea;ethane
CID 91616190
1-(4-fluoro-2-methylphenyl)piperidine;methanol
CID 159526986
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 38117199
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
1-(4-methoxy-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 110774458
1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 96517982

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea (CID 1494097) is 1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea is Cc1cc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCCC1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea?
The InChIKey is YNTHKSGPPNIEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-13-12-15(6-9-17(13)22-10-2-3-11-22)20-18(23)21-26(24,25)16-7-4-14(19)5-8-16/h4-9,12H,2-3,10-11H2,1H3,(H2,20,21,23).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea?
1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea has a molecular weight of 377.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 1494097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).