N-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide

C32H29ClF3NO4S — CID 102457913

IUPACN-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1(C)O[C@@H](C(Cl)(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C32H29ClF3NO4S/c1-29(2)40-27(30(33,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(41-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)37-42(38,39)32(34,35)36/h3-22,27-28,37H,1-2H3/t27-,28-/m1/s1
InChIKeyFKCQAAFFKBXICC-VSGBNLITSA-N
MW616.10 g/mol
LogP7.07
Rot. Bonds8

About N-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide

N-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 102457913) has the molecular formula C32H29ClF3NO4S and a molecular weight of 616.10 g/mol. Its IUPAC name is N-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID102457913
Molecular FormulaC32H29ClF3NO4S
Molecular Weight616.10 g/mol
Exact Mass615.15
IUPAC NameN-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1(C)O[C@@H](C(Cl)(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C32H29ClF3NO4S/c1-29(2)40-27(30(33,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(41-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)37-42(38,39)32(34,35)36/h3-22,27-28,37H,1-2H3/t27-,28-/m1/s1
InChIKeyFKCQAAFFKBXICC-VSGBNLITSA-N
XLogP7.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.10
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide (CID 102457913) is N-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide is CC1(C)O[C@@H](C(Cl)(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of N-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is FKCQAAFFKBXICC-VSGBNLITSA-N. The full InChI is InChI=1S/C32H29ClF3NO4S/c1-29(2)40-27(30(33,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(41-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)37-42(38,39)32(34,35)36/h3-22,27-28,37H,1-2H3/t27-,28-/m1/s1.
What are the key properties of N-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
N-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 616.10 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R)-5-[chloro(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 102457913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).