2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

C23H27F2N5O4S — CID 71591191

IUPAC2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H27F2N5O4S/c1-28(13-18-2-5-20(6-3-18)35(32,33)30-8-10-34-11-9-30)14-23(31,15-29-17-26-16-27-29)21-7-4-19(24)12-22(21)25/h2-7,12,16-17,31H,8-11,13-15H2,1H3
InChIKeyWPSFOQJCBSZLAF-UHFFFAOYSA-N
MW507.56 g/mol
LogP1.60
Rot. Bonds9

About 2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 71591191) has the molecular formula C23H27F2N5O4S and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID71591191
Molecular FormulaC23H27F2N5O4S
Molecular Weight507.56 g/mol
Exact Mass507.18
IUPAC Name2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H27F2N5O4S/c1-28(13-18-2-5-20(6-3-18)35(32,33)30-8-10-34-11-9-30)14-23(31,15-29-17-26-16-27-29)21-7-4-19(24)12-22(21)25/h2-7,12,16-17,31H,8-11,13-15H2,1H3
InChIKeyWPSFOQJCBSZLAF-UHFFFAOYSA-N
XLogP1.60
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 71591191) is 2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is WPSFOQJCBSZLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O4S/c1-28(13-18-2-5-20(6-3-18)35(32,33)30-8-10-34-11-9-30)14-23(31,15-29-17-26-16-27-29)21-7-4-19(24)12-22(21)25/h2-7,12,16-17,31H,8-11,13-15H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 507.56 g/mol, XLogP of 1.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 71591191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).