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

C32H30F3NO4S2 — CID 102457914

IUPACN-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1(C)O[C@@H](C(S)(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C32H30F3NO4S2/c1-29(2)39-27(28(40-29)31(41,25-19-11-5-12-20-25)26-21-13-6-14-22-26)30(23-15-7-3-8-16-23,24-17-9-4-10-18-24)36-42(37,38)32(33,34)35/h3-22,27-28,36,41H,1-2H3/t27-,28-/m1/s1
InChIKeyJZXZCPLPCLSLIH-VSGBNLITSA-N
MW613.72 g/mol
LogP6.76
Rot. Bonds8

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

N-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 102457914) has the molecular formula C32H30F3NO4S2 and a molecular weight of 613.72 g/mol. Its IUPAC name is N-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID102457914
Molecular FormulaC32H30F3NO4S2
Molecular Weight613.72 g/mol
Exact Mass613.16
IUPAC NameN-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC1(C)O[C@@H](C(S)(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C32H30F3NO4S2/c1-29(2)39-27(28(40-29)31(41,25-19-11-5-12-20-25)26-21-13-6-14-22-26)30(23-15-7-3-8-16-23,24-17-9-4-10-18-24)36-42(37,38)32(33,34)35/h3-22,27-28,36,41H,1-2H3/t27-,28-/m1/s1
InChIKeyJZXZCPLPCLSLIH-VSGBNLITSA-N
XLogP6.76
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide (CID 102457914) is N-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide is CC1(C)O[C@@H](C(S)(c2ccccc2)c2ccccc2)[C@H](C(NS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of N-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JZXZCPLPCLSLIH-VSGBNLITSA-N. The full InChI is InChI=1S/C32H30F3NO4S2/c1-29(2)39-27(28(40-29)31(41,25-19-11-5-12-20-25)26-21-13-6-14-22-26)30(23-15-7-3-8-16-23,24-17-9-4-10-18-24)36-42(37,38)32(33,34)35/h3-22,27-28,36,41H,1-2H3/t27-,28-/m1/s1.
What are the key properties of N-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide?
N-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 613.72 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R)-5-[diphenyl(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 102457914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).