(NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide

C32H50Cl2N4O2S2 — CID 139091843

IUPAC(NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide
SMILESCNc1ccc(Cl)cc1/C(=N\[S@](=O)C(C)(C)C)C(C)(C)C.CNc1ccc(Cl)cc1/C(=N\[S@](=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/2C16H25ClN2OS/c2*1-15(2,3)14(19-21(20)16(4,5)6)12-10-11(17)8-9-13(12)18-7/h2*8-10,18H,1-7H3/b2*19-14+/t2*21-/m11/s1
InChIKeyWMCOOWUWALBQHE-YBMXNWGGSA-N
MW657.82 g/mol
LogP9.36
Rot. Bonds6

About (NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide

(NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide (PubChem CID 139091843) has the molecular formula C32H50Cl2N4O2S2 and a molecular weight of 657.82 g/mol. Its IUPAC name is (NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide
PubChem CID139091843
Molecular FormulaC32H50Cl2N4O2S2
Molecular Weight657.82 g/mol
Exact Mass656.28
IUPAC Name(NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide
SMILESCNc1ccc(Cl)cc1/C(=N\[S@](=O)C(C)(C)C)C(C)(C)C.CNc1ccc(Cl)cc1/C(=N\[S@](=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/2C16H25ClN2OS/c2*1-15(2,3)14(19-21(20)16(4,5)6)12-10-11(17)8-9-13(12)18-7/h2*8-10,18H,1-7H3/b2*19-14+/t2*21-/m11/s1
InChIKeyWMCOOWUWALBQHE-YBMXNWGGSA-N
XLogP9.36
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(NZ,R)-N-[1-[5-chloro-2-(dimethylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide
CID 53243223
(NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide
CID 139091457
5-chloro-N-(3,5-dimethylphenyl)-2-(methylamino)benzamide
CID 62165706
5-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(methylamino)benzamide
CID 62187110
4-chloro-1-N,2-N-dimethylbenzene-1,2-diamine
CID 12589570
(R)-N-[1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
CID 86715725
5-chloro-N-cyclopropyl-2-(methylamino)benzamide
CID 62171127
4-chloro-N-methyl-2-[(Z)-C-methyl-N-piperidin-1-ylcarbonimidoyl]aniline
CID 91415552
[5-chloro-2-(methylamino)phenyl]-(2-chloro-4-pyridinyl)methanone
CID 90305435
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
N-butan-2-yl-N-butyl-5-chloro-2-(methylamino)benzamide
CID 62177319
N-[1-(3,5-dichlorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 142732732

Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide (CID 139091843) is (NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide is CNc1ccc(Cl)cc1/C(=N\[S@](=O)C(C)(C)C)C(C)(C)C.CNc1ccc(Cl)cc1/C(=N\[S@](=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is WMCOOWUWALBQHE-YBMXNWGGSA-N. The full InChI is InChI=1S/2C16H25ClN2OS/c2*1-15(2,3)14(19-21(20)16(4,5)6)12-10-11(17)8-9-13(12)18-7/h2*8-10,18H,1-7H3/b2*19-14+/t2*21-/m11/s1.
What are the key properties of (NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide?
(NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 657.82 g/mol, XLogP of 9.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-N-[1-[5-chloro-2-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 139091843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).