N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide

C21H22F3NO6S — CID 10227247

IUPACN-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide
SMILESCC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIInChI=1S/C21H22F3NO6S/c1-20(2)30-11-19(31-20)18(25(27)13-26)12-32(28,29)17-9-5-15(6-10-17)14-3-7-16(8-4-14)21(22,23)24/h3-10,13,18-19,27H,11-12H2,1-2H3/t18-,19-/m1/s1
InChIKeySDGGLYZVXPJDKA-RTBURBONSA-N
MW473.47 g/mol
LogP3.51
Rot. Bonds7

About N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide

N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide (PubChem CID 10227247) has the molecular formula C21H22F3NO6S and a molecular weight of 473.47 g/mol. Its IUPAC name is N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide
PubChem CID10227247
Molecular FormulaC21H22F3NO6S
Molecular Weight473.47 g/mol
Exact Mass473.11
IUPAC NameN-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide
SMILESCC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIInChI=1S/C21H22F3NO6S/c1-20(2)30-11-19(31-20)18(25(27)13-26)12-32(28,29)17-9-5-15(6-10-17)14-3-7-16(8-4-14)21(22,23)24/h3-10,13,18-19,27H,11-12H2,1-2H3/t18-,19-/m1/s1
InChIKeySDGGLYZVXPJDKA-RTBURBONSA-N
XLogP3.51
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide?
The IUPAC name of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide (CID 10227247) is N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide?
The canonical SMILES for N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide is CC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N(O)C=O)O1.
What is the InChIKey of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide?
The InChIKey is SDGGLYZVXPJDKA-RTBURBONSA-N. The full InChI is InChI=1S/C21H22F3NO6S/c1-20(2)30-11-19(31-20)18(25(27)13-26)12-32(28,29)17-9-5-15(6-10-17)14-3-7-16(8-4-14)21(22,23)24/h3-10,13,18-19,27H,11-12H2,1-2H3/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-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide?
N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide has a molecular weight of 473.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide is sourced from PubChem (CID 10227247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).