(S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide

C15H22ClNO2S — CID 86674225

IUPAC(S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(C(CCCCl)=N[S@@](=O)C(C)(C)C)cc1
InChIInChI=1S/C15H22ClNO2S/c1-15(2,3)20(18)17-14(6-5-11-16)12-7-9-13(19-4)10-8-12/h7-10H,5-6,11H2,1-4H3/t20-/m0/s1
InChIKeyLHCBCRZJTICRNB-FQEVSTJZSA-N
MW315.87 g/mol
LogP3.97
Rot. Bonds6

About (S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide

(S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide (PubChem CID 86674225) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is (S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide
PubChem CID86674225
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name(S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(C(CCCCl)=N[S@@](=O)C(C)(C)C)cc1
InChIInChI=1S/C15H22ClNO2S/c1-15(2,3)20(18)17-14(6-5-11-16)12-7-9-13(19-4)10-8-12/h7-10H,5-6,11H2,1-4H3/t20-/m0/s1
InChIKeyLHCBCRZJTICRNB-FQEVSTJZSA-N
XLogP3.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(3-bromophenyl)-(4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71680686
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)tetradecylideneamino]tetradecan-1-imine
CID 4658551
N-[2-(4-chlorobutanoylamino)ethyl]-4-methoxybenzamide
CID 108570637
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
6-chloro-1-(4-methoxyphenyl)hexan-3-one
CID 66046584
(S)-N-[1-(4-fluoro-3-methoxyphenyl)-2-phenylethylidene]-2-methylpropane-2-sulfinamide
CID 163473663
(R)-N-[1-[2-[(4-methoxyphenyl)methoxymethyl]-4-pyridinyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 154018554
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
(NE,R)-N-[1-(6-bromo-3-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide
CID 59278489
N-(2-cyanopropan-2-yl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 110615072
(R)-N-[1-(2-bromo-4-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide
CID 130227352

Frequently Asked Questions

What is the IUPAC name of (S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide (CID 86674225) is (S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide is COc1ccc(C(CCCCl)=N[S@@](=O)C(C)(C)C)cc1.
What is the InChIKey of (S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is LHCBCRZJTICRNB-FQEVSTJZSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-15(2,3)20(18)17-14(6-5-11-16)12-7-9-13(19-4)10-8-12/h7-10H,5-6,11H2,1-4H3/t20-/m0/s1.
What are the key properties of (S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide?
(S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 315.87 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[4-chloro-1-(4-methoxyphenyl)butylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86674225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).