N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide

C21H22F3NO7S — CID 142859135

IUPACN-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide
SMILESCC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)NC=O)O1
InChIInChI=1S/C21H22F3NO7S/c1-20(2)29-11-19(32-20)18(25-13-26)12-33(27,28)17-9-7-15(8-10-17)30-14-3-5-16(6-4-14)31-21(22,23)24/h3-10,13,18-19H,11-12H2,1-2H3,(H,25,26)/t18-,19-/m1/s1
InChIKeyPRMFMKGGAPAURI-RTBURBONSA-N
MW489.47 g/mol
LogP3.42
Rot. Bonds9

About N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide

N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide (PubChem CID 142859135) has the molecular formula C21H22F3NO7S and a molecular weight of 489.47 g/mol. Its IUPAC name is N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide.

Molecular Properties

Compound NameN-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide
PubChem CID142859135
Molecular FormulaC21H22F3NO7S
Molecular Weight489.47 g/mol
Exact Mass489.11
IUPAC NameN-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide
SMILESCC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)NC=O)O1
InChIInChI=1S/C21H22F3NO7S/c1-20(2)29-11-19(32-20)18(25-13-26)12-33(27,28)17-9-7-15(8-10-17)30-14-3-5-16(6-4-14)31-21(22,23)24/h3-10,13,18-19H,11-12H2,1-2H3,(H,25,26)/t18-,19-/m1/s1
InChIKeyPRMFMKGGAPAURI-RTBURBONSA-N
XLogP3.42
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide?
The IUPAC name of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide (CID 142859135) is N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide.
What is the SMILES notation for N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide?
The canonical SMILES for N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide is CC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)NC=O)O1.
What is the InChIKey of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide?
The InChIKey is PRMFMKGGAPAURI-RTBURBONSA-N. The full InChI is InChI=1S/C21H22F3NO7S/c1-20(2)29-11-19(32-20)18(25-13-26)12-33(27,28)17-9-7-15(8-10-17)30-14-3-5-16(6-4-14)31-21(22,23)24/h3-10,13,18-19H,11-12H2,1-2H3,(H,25,26)/t18-,19-/m1/s1.
What are the key properties of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide?
N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide has a molecular weight of 489.47 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide is sourced from PubChem (CID 142859135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).