(S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide

C14H18ClF2NOS — CID 90200226

IUPAC(S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@H](N[S@@](=O)C(C)(C)C)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C14H18ClF2NOS/c1-5-6-11(18-20(19)14(2,3)4)12-10(16)8-7-9(15)13(12)17/h5,7-8,11,18H,1,6H2,2-4H3/t11-,20-/m0/s1
InChIKeyATBUICUCBAQSNO-YBTHPKLGSA-N
MW321.82 g/mol
LogP4.29
Rot. Bonds5

About (S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 90200226) has the molecular formula C14H18ClF2NOS and a molecular weight of 321.82 g/mol. Its IUPAC name is (S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID90200226
Molecular FormulaC14H18ClF2NOS
Molecular Weight321.82 g/mol
Exact Mass321.08
IUPAC Name(S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@H](N[S@@](=O)C(C)(C)C)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C14H18ClF2NOS/c1-5-6-11(18-20(19)14(2,3)4)12-10(16)8-7-9(15)13(12)17/h5,7-8,11,18H,1,6H2,2-4H3/t11-,20-/m0/s1
InChIKeyATBUICUCBAQSNO-YBTHPKLGSA-N
XLogP4.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.82
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(R)-1-(3-chlorophenyl)ethanamine
CID 2507697
1-(3-Chlorophenyl)ethan-1-amine
CID 5006170
(S)-1-(3-chlorophenyl)ethanamine
CID 2507691
1-(2-Chloro-6-fluorophenyl)ethan-1-amine
CID 53394777
(1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 130299563
1-(3-Chloro-4-fluorophenyl)ethan-1-amine
CID 18543184
1-(4-Chloro-3-fluorophenyl)ethan-1-amine
CID 21934771
(R)-1-(3-Chlorophenyl)propan-1-amine
CID 25755127
(alphaS)-3-Chloro-alpha-ethylbenzenemethanamine
CID 25755129
(1R)-1-(3-chloro-2-fluorophenyl)ethan-1-amine
CID 45072168
(1R)-1-(3-chlorophenyl)ethan-1-amine hydrochloride
CID 45072353
(1S)-1-(3-chlorophenyl)ethan-1-amine hydrochloride
CID 45072354

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide (CID 90200226) is (S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide is C=CC[C@H](N[S@@](=O)C(C)(C)C)c1c(F)ccc(Cl)c1F.
What is the InChIKey of (S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ATBUICUCBAQSNO-YBTHPKLGSA-N. The full InChI is InChI=1S/C14H18ClF2NOS/c1-5-6-11(18-20(19)14(2,3)4)12-10(16)8-7-9(15)13(12)17/h5,7-8,11,18H,1,6H2,2-4H3/t11-,20-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-(3-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 321.82 g/mol, XLogP of 4.29, 5 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-chloro-2,6-difluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90200226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).