1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H27F3N4O4S — CID 135144027

IUPAC1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCOCC2)cc1
InChIInChI=1S/C23H27F3N4O4S/c24-23(25,26)17-3-5-18(6-4-17)27-22(31)28-19-7-9-21(10-8-19)35(32,33)30-11-1-2-20(30)16-29-12-14-34-15-13-29/h3-10,20H,1-2,11-16H2,(H2,27,28,31)/t20-/m0/s1
InChIKeyZPMULUKHFNMJPF-FQEVSTJZSA-N
MW512.55 g/mol
LogP3.83
Rot. Bonds6

About 1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 135144027) has the molecular formula C23H27F3N4O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID135144027
Molecular FormulaC23H27F3N4O4S
Molecular Weight512.55 g/mol
Exact Mass512.17
IUPAC Name1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCOCC2)cc1
InChIInChI=1S/C23H27F3N4O4S/c24-23(25,26)17-3-5-18(6-4-17)27-22(31)28-19-7-9-21(10-8-19)35(32,33)30-11-1-2-20(30)16-29-12-14-34-15-13-29/h3-10,20H,1-2,11-16H2,(H2,27,28,31)/t20-/m0/s1
InChIKeyZPMULUKHFNMJPF-FQEVSTJZSA-N
XLogP3.83
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-morpholinoethyl)-3-(3-(4-(trifluoromethyl)phenyl)ureido)benzenesulfonamide
CID 24894562
1-(3-(Morpholinosulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24894570
1-(4-(Morpholinosulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24894571
1-(4-(3-Morpholinopropylsulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 46889204
1-(3-(3-Morpholinopropylsulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 46889226
N-(4-{[1-(4-methylphenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]sulfamoyl}phenyl)acetamide
CID 2965065
N-(2-morpholinoethyl)-4-(3-(4-(trifluoromethyl)phenyl)ureido)benzenesulfonamide
CID 24894561
1-(3-(4-Isopropylpiperazin-1-ylsulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24895838
1-(4-(4-Isopropylpiperazin-1-ylsulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24895839
N-(2-morpholin-4-ylethyl)-5-[(4S)-2-oxo-4-phenylimidazolidin-1-yl]sulfonyl-2,3-dihydroindole-1-carboxamide
CID 44397373
N-(4-ethylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372094
N-(4-methylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372745

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 135144027) is 1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCOCC2)cc1.
What is the InChIKey of 1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is ZPMULUKHFNMJPF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27F3N4O4S/c24-23(25,26)17-3-5-18(6-4-17)27-22(31)28-19-7-9-21(10-8-19)35(32,33)30-11-1-2-20(30)16-29-12-14-34-15-13-29/h3-10,20H,1-2,11-16H2,(H2,27,28,31)/t20-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 512.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 135144027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).