(S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide

C14H19ClFNOS — CID 139093252

IUPAC(S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C(F)C[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClFNOS/c1-10(16)9-13(17-19(18)14(2,3)4)11-5-7-12(15)8-6-11/h5-8,13,17H,1,9H2,2-4H3/t13-,19+/m1/s1
InChIKeyQRMMTUCWFOJPII-YJYMSZOUSA-N
MW303.83 g/mol
LogP4.31
Rot. Bonds5

About (S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 139093252) has the molecular formula C14H19ClFNOS and a molecular weight of 303.83 g/mol. Its IUPAC name is (S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID139093252
Molecular FormulaC14H19ClFNOS
Molecular Weight303.83 g/mol
Exact Mass303.09
IUPAC Name(S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C(F)C[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClFNOS/c1-10(16)9-13(17-19(18)14(2,3)4)11-5-7-12(15)8-6-11/h5-8,13,17H,1,9H2,2-4H3/t13-,19+/m1/s1
InChIKeyQRMMTUCWFOJPII-YJYMSZOUSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(R)-N-[(1S,2R)-1-(4-chlorophenyl)-2-hydroxy-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 135061289
N-[(1S)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propyl]-2-methylpropane-2-sulfinamide
CID 140528978
methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 169493814
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416892
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
(S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 124640307
N-[(1R,3S)-3-hydroxy-1,3-diphenylpropyl]-2-methylpropane-2-sulfinamide
CID 53487467
N-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416899
N-[(2R)-1-(4-chlorophenyl)pent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 126642010
N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide
CID 172524574
N-[(1S)-1-(4-cyclopropylphenyl)propyl]-2-methylpropane-2-sulfinamide
CID 118693312

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide (CID 139093252) is (S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide is C=C(F)C[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of (S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is QRMMTUCWFOJPII-YJYMSZOUSA-N. The full InChI is InChI=1S/C14H19ClFNOS/c1-10(16)9-13(17-19(18)14(2,3)4)11-5-7-12(15)8-6-11/h5-8,13,17H,1,9H2,2-4H3/t13-,19+/m1/s1.
What are the key properties of (S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 303.83 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-(4-chlorophenyl)-3-fluorobut-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 139093252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).