N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide

C25H23F3N2O6S — CID 147225948

IUPACN-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H23F3N2O6S/c26-25(27,28)19-7-4-16(5-8-19)17-6-9-22(21(15-17)24(32)33)29-23(31)18-2-1-3-20(14-18)37(34,35)30-10-12-36-13-11-30/h1-9,14-15,24,32-33H,10-13H2,(H,29,31)
InChIKeyCHZBNQATOJYCJY-UHFFFAOYSA-N
MW536.53 g/mol
LogP3.63
Rot. Bonds6

About N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide

N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 147225948) has the molecular formula C25H23F3N2O6S and a molecular weight of 536.53 g/mol. Its IUPAC name is N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID147225948
Molecular FormulaC25H23F3N2O6S
Molecular Weight536.53 g/mol
Exact Mass536.12
IUPAC NameN-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H23F3N2O6S/c26-25(27,28)19-7-4-16(5-8-19)17-6-9-22(21(15-17)24(32)33)29-23(31)18-2-1-3-20(14-18)37(34,35)30-10-12-36-13-11-30/h1-9,14-15,24,32-33H,10-13H2,(H,29,31)
InChIKeyCHZBNQATOJYCJY-UHFFFAOYSA-N
XLogP3.63
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide 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

3-morpholin-4-ylsulfonyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]benzamide
CID 26175483
N-(2-iodophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 5217633
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2713360
N-(5-fluoro-2-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 3653486
N-(3,5-difluorophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 17016205
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 17391128
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
CID 163347502
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 3569749
3-morpholin-4-ylsulfonyl-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 2714735
N-(4-hydroxyphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081958
N-[4-(2-cyanopropan-2-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 30857520
3-(difluoromethoxy)-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 35979257

Frequently Asked Questions

What is the IUPAC name of N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide (CID 147225948) is N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide is O=C(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is CHZBNQATOJYCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O6S/c26-25(27,28)19-7-4-16(5-8-19)17-6-9-22(21(15-17)24(32)33)29-23(31)18-2-1-3-20(14-18)37(34,35)30-10-12-36-13-11-30/h1-9,14-15,24,32-33H,10-13H2,(H,29,31).
What are the key properties of N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide?
N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 536.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dihydroxymethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 147225948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).