N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide

C20H27F2NO5S — CID 126569862

IUPACN-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)OC(=O)C(CC[C@](C)(NS(=O)C(C)(C)C)c2cccc(F)c2F)C(=O)O1
InChIInChI=1S/C20H27F2NO5S/c1-18(2,3)29(26)23-20(6,13-8-7-9-14(21)15(13)22)11-10-12-16(24)27-19(4,5)28-17(12)25/h7-9,12,23H,10-11H2,1-6H3/t20-,29?/m0/s1
InChIKeyBEPNLHSWBZYZNJ-OORIHMLWSA-N
MW431.50 g/mol
LogP3.46
Rot. Bonds6

About N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 126569862) has the molecular formula C20H27F2NO5S and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID126569862
Molecular FormulaC20H27F2NO5S
Molecular Weight431.50 g/mol
Exact Mass431.16
IUPAC NameN-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)OC(=O)C(CC[C@](C)(NS(=O)C(C)(C)C)c2cccc(F)c2F)C(=O)O1
InChIInChI=1S/C20H27F2NO5S/c1-18(2,3)29(26)23-20(6,13-8-7-9-14(21)15(13)22)11-10-12-16(24)27-19(4,5)28-17(12)25/h7-9,12,23H,10-11H2,1-6H3/t20-,29?/m0/s1
InChIKeyBEPNLHSWBZYZNJ-OORIHMLWSA-N
XLogP3.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide (CID 126569862) is N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide is CC1(C)OC(=O)C(CC[C@](C)(NS(=O)C(C)(C)C)c2cccc(F)c2F)C(=O)O1.
What is the InChIKey of N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is BEPNLHSWBZYZNJ-OORIHMLWSA-N. The full InChI is InChI=1S/C20H27F2NO5S/c1-18(2,3)29(26)23-20(6,13-8-7-9-14(21)15(13)22)11-10-12-16(24)27-19(4,5)28-17(12)25/h7-9,12,23H,10-11H2,1-6H3/t20-,29?/m0/s1.
What are the key properties of N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 431.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 126569862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).