1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea

C29H33F3N4O6S — CID 10304565

IUPAC1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
SMILESO=C(NCc1cc(F)ccc1F)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)c(F)c3)CC2)cc1
InChIInChI=1S/C29H33F3N4O6S/c30-21-1-7-26(31)20(13-21)16-34-29(39)35-22-2-5-25(6-3-22)43(40,41)36-11-9-19(10-12-36)15-33-17-23(37)18-42-24-4-8-28(38)27(32)14-24/h1-8,13-14,19,23,33,37-38H,9-12,15-18H2,(H2,34,35,39)/t23-/m0/s1
InChIKeyULLYVPVNUHRUEE-QHCPKHFHSA-N
MW622.67 g/mol
LogP3.56
Rot. Bonds12

About 1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea

1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea (PubChem CID 10304565) has the molecular formula C29H33F3N4O6S and a molecular weight of 622.67 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
PubChem CID10304565
Molecular FormulaC29H33F3N4O6S
Molecular Weight622.67 g/mol
Exact Mass622.21
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
SMILESO=C(NCc1cc(F)ccc1F)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)c(F)c3)CC2)cc1
InChIInChI=1S/C29H33F3N4O6S/c30-21-1-7-26(31)20(13-21)16-34-29(39)35-22-2-5-25(6-3-22)43(40,41)36-11-9-19(10-12-36)15-33-17-23(37)18-42-24-4-8-28(38)27(32)14-24/h1-8,13-14,19,23,33,37-38H,9-12,15-18H2,(H2,34,35,39)/t23-/m0/s1
InChIKeyULLYVPVNUHRUEE-QHCPKHFHSA-N
XLogP3.56
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.67
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea
CID 18678572
1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 10231394
1-[4-[4-[[[(2S)-2-hydroxy-3-(1H-indol-5-yloxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-octylurea
CID 10211100
2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid
CID 18678626
N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]heptanamide
CID 10302672
N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide
CID 10257535
4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
CID 70001951
1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea
CID 10210674
4-[3-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methylamino]-2-hydroxypropoxy]phenol
CID 18678599
4-[(2R)-2-hydroxy-3-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methylamino]propoxy]phenol
CID 70000212
4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
CID 70001665
1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea
CID 10230922

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea (CID 10304565) is 1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea is O=C(NCc1cc(F)ccc1F)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)c(F)c3)CC2)cc1.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea?
The InChIKey is ULLYVPVNUHRUEE-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H33F3N4O6S/c30-21-1-7-26(31)20(13-21)16-34-29(39)35-22-2-5-25(6-3-22)43(40,41)36-11-9-19(10-12-36)15-33-17-23(37)18-42-24-4-8-28(38)27(32)14-24/h1-8,13-14,19,23,33,37-38H,9-12,15-18H2,(H2,34,35,39)/t23-/m0/s1.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea?
1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea has a molecular weight of 622.67 g/mol, XLogP of 3.56, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea is sourced from PubChem (CID 10304565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).