1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea

C21H25ClFN3O4S — CID 52507747

IUPAC1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
SMILESC[C@H]1CN(c2ccc(NC(=O)NCCS(=O)(=O)c3ccc(Cl)cc3)cc2F)C[C@H](C)O1
InChIInChI=1S/C21H25ClFN3O4S/c1-14-12-26(13-15(2)30-14)20-8-5-17(11-19(20)23)25-21(27)24-9-10-31(28,29)18-6-3-16(22)4-7-18/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H2,24,25,27)/t14-,15-/m0/s1
InChIKeyMDIWCNOKFIBPDO-GJZGRUSLSA-N
MW469.97 g/mol
LogP3.69
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea

1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea (PubChem CID 52507747) has the molecular formula C21H25ClFN3O4S and a molecular weight of 469.97 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
PubChem CID52507747
Molecular FormulaC21H25ClFN3O4S
Molecular Weight469.97 g/mol
Exact Mass469.12
IUPAC Name1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
SMILESC[C@H]1CN(c2ccc(NC(=O)NCCS(=O)(=O)c3ccc(Cl)cc3)cc2F)C[C@H](C)O1
InChIInChI=1S/C21H25ClFN3O4S/c1-14-12-26(13-15(2)30-14)20-8-5-17(11-19(20)23)25-21(27)24-9-10-31(28,29)18-6-3-16(22)4-7-18/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H2,24,25,27)/t14-,15-/m0/s1
InChIKeyMDIWCNOKFIBPDO-GJZGRUSLSA-N
XLogP3.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
CID 94189699
N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide
CID 55747141
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea
CID 97256038
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56511710
3-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-4-fluorobenzenesulfonamide
CID 51963341
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94647091
2-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyridine-3-carboxamide
CID 97186261
2-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyridine-3-carboxamide
CID 97186262
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
CID 100853661
1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]urea
CID 51122260

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea (CID 52507747) is 1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea is C[C@H]1CN(c2ccc(NC(=O)NCCS(=O)(=O)c3ccc(Cl)cc3)cc2F)C[C@H](C)O1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea?
The InChIKey is MDIWCNOKFIBPDO-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25ClFN3O4S/c1-14-12-26(13-15(2)30-14)20-8-5-17(11-19(20)23)25-21(27)24-9-10-31(28,29)18-6-3-16(22)4-7-18/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H2,24,25,27)/t14-,15-/m0/s1.
What are the key properties of 1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea?
1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea has a molecular weight of 469.97 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea is sourced from PubChem (CID 52507747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).