N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

C18H31F2NO2SSi — CID 67033403

IUPACN-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C18H31F2NO2SSi/c1-17(2,3)24(22)21-16(12-23-25(7,8)18(4,5)6)13-9-10-14(19)15(20)11-13/h9-11,16,21H,12H2,1-8H3/t16-,24?/m1/s1
InChIKeyDTAHTFFNLBFVLA-YAOANENCSA-N
MW391.60 g/mol
LogP5.08
Rot. Bonds6

About N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 67033403) has the molecular formula C18H31F2NO2SSi and a molecular weight of 391.60 g/mol. Its IUPAC name is N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID67033403
Molecular FormulaC18H31F2NO2SSi
Molecular Weight391.60 g/mol
Exact Mass391.18
IUPAC NameN-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C18H31F2NO2SSi/c1-17(2,3)24(22)21-16(12-23-25(7,8)18(4,5)6)13-9-10-14(19)15(20)11-13/h9-11,16,21H,12H2,1-8H3/t16-,24?/m1/s1
InChIKeyDTAHTFFNLBFVLA-YAOANENCSA-N
XLogP5.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide with MolForge

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

Launch Full Analysis

Related Compounds

(S)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 170592987
(R)-N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylethyl]-2-methylpropane-2-sulfinamide
CID 135006991
(R)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 135005358
N-[2-[tert-butyl(dimethyl)silyl]oxy-1-(6-propoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 78034981
N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-1-ylethyl]-2-methylpropane-2-sulfinamide
CID 102250228
N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 140684190
N-[2-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dihydro-2-benzofuran-4-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 140960868
[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-(3,4-difluorophenyl)methanamine
CID 66873509
N-[2-[tert-butyl(dimethyl)silyl]oxy-1-imidazo[1,2-a]pyridin-8-ylethyl]-2-methylpropane-2-sulfinamide
CID 140960913
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 169493814
N-[(2S,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(3-chloro-5-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 67306210

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 67033403) is N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is DTAHTFFNLBFVLA-YAOANENCSA-N. The full InChI is InChI=1S/C18H31F2NO2SSi/c1-17(2,3)24(22)21-16(12-23-25(7,8)18(4,5)6)13-9-10-14(19)15(20)11-13/h9-11,16,21H,12H2,1-8H3/t16-,24?/m1/s1.
What are the key properties of N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 391.60 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67033403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).