(S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

C16H26FNOS — CID 166501091

IUPAC(S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCCCCc1cc([C@H](C)N[S@@](=O)C(C)(C)C)ccc1F
InChIInChI=1S/C16H26FNOS/c1-6-7-8-14-11-13(9-10-15(14)17)12(2)18-20(19)16(3,4)5/h9-12,18H,6-8H2,1-5H3/t12-,20-/m0/s1
InChIKeyKUAXENAHISMRJF-YUNKPMOVSA-N
MW299.46 g/mol
LogP4.28
Rot. Bonds6

About (S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 166501091) has the molecular formula C16H26FNOS and a molecular weight of 299.46 g/mol. Its IUPAC name is (S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID166501091
Molecular FormulaC16H26FNOS
Molecular Weight299.46 g/mol
Exact Mass299.17
IUPAC Name(S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCCCCc1cc([C@H](C)N[S@@](=O)C(C)(C)C)ccc1F
InChIInChI=1S/C16H26FNOS/c1-6-7-8-14-11-13(9-10-15(14)17)12(2)18-20(19)16(3,4)5/h9-12,18H,6-8H2,1-5H3/t12-,20-/m0/s1
InChIKeyKUAXENAHISMRJF-YUNKPMOVSA-N
XLogP4.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 2-(3-butyl-4-fluorophenyl)propanoate
CID 71167855
(R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 118230707
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
(R)-N-[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 169081085
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
N-[(1S)-1-(2,5-difluoro-4-propan-2-ylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 130273068
(R)-2-methyl-N-[1-(3-methylphenyl)ethyl]propane-2-sulfinamide
CID 140937180
(S)-N-[(1R)-1-(7-bromonaphthalen-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 118582712
(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 118492083
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536135
N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 121432530
N-[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163283842

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 166501091) is (S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is CCCCc1cc([C@H](C)N[S@@](=O)C(C)(C)C)ccc1F.
What is the InChIKey of (S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is KUAXENAHISMRJF-YUNKPMOVSA-N. The full InChI is InChI=1S/C16H26FNOS/c1-6-7-8-14-11-13(9-10-15(14)17)12(2)18-20(19)16(3,4)5/h9-12,18H,6-8H2,1-5H3/t12-,20-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 299.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-(3-butyl-4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166501091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).