(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide

C18H29F2NOS — CID 58550622

IUPAC(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide
SMILESCCC(C)(C)CC[C@H](N[S@@](=O)C(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C18H29F2NOS/c1-7-18(5,6)9-8-16(21-23(22)17(2,3)4)13-10-14(19)12-15(20)11-13/h10-12,16,21H,7-9H2,1-6H3/t16-,23-/m0/s1
InChIKeyYGGYWJKTTUDXJI-HJPURHCSSA-N
MW345.50 g/mol
LogP5.27
Rot. Bonds7

About (S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide (PubChem CID 58550622) has the molecular formula C18H29F2NOS and a molecular weight of 345.50 g/mol. Its IUPAC name is (S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide
PubChem CID58550622
Molecular FormulaC18H29F2NOS
Molecular Weight345.50 g/mol
Exact Mass345.19
IUPAC Name(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide
SMILESCCC(C)(C)CC[C@H](N[S@@](=O)C(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C18H29F2NOS/c1-7-18(5,6)9-8-16(21-23(22)17(2,3)4)13-10-14(19)12-15(20)11-13/h10-12,16,21H,7-9H2,1-6H3/t16-,23-/m0/s1
InChIKeyYGGYWJKTTUDXJI-HJPURHCSSA-N
XLogP5.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide (CID 58550622) is (S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide is CCC(C)(C)CC[C@H](N[S@@](=O)C(C)(C)C)c1cc(F)cc(F)c1.
What is the InChIKey of (S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide?
The InChIKey is YGGYWJKTTUDXJI-HJPURHCSSA-N. The full InChI is InChI=1S/C18H29F2NOS/c1-7-18(5,6)9-8-16(21-23(22)17(2,3)4)13-10-14(19)12-15(20)11-13/h10-12,16,21H,7-9H2,1-6H3/t16-,23-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide has a molecular weight of 345.50 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 58550622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).