(NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide

C44H46Cl2N4O2S2 — CID 139091457

IUPAC(NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide
SMILESCNc1ccc(Cl)cc1/C(=N/[S@](=O)C(C)(C)C)c1ccc2ccccc2c1.CNc1ccc(Cl)cc1/C(=N/[S@](=O)C(C)(C)C)c1ccc2ccccc2c1
InChIInChI=1S/2C22H23ClN2OS/c2*1-22(2,3)27(26)25-21(19-14-18(23)11-12-20(19)24-4)17-10-9-15-7-5-6-8-16(15)13-17/h2*5-14,24H,1-4H3/b2*25-21+/t2*27-/m11/s1
InChIKeySMMMFKABNWRWPY-VCDKYQCVSA-N
MW797.92 g/mol
LogP11.67
Rot. Bonds8

About (NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 139091457) has the molecular formula C44H46Cl2N4O2S2 and a molecular weight of 797.92 g/mol. Its IUPAC name is (NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide
PubChem CID139091457
Molecular FormulaC44H46Cl2N4O2S2
Molecular Weight797.92 g/mol
Exact Mass796.24
IUPAC Name(NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide
SMILESCNc1ccc(Cl)cc1/C(=N/[S@](=O)C(C)(C)C)c1ccc2ccccc2c1.CNc1ccc(Cl)cc1/C(=N/[S@](=O)C(C)(C)C)c1ccc2ccccc2c1
InChIInChI=1S/2C22H23ClN2OS/c2*1-22(2,3)27(26)25-21(19-14-18(23)11-12-20(19)24-4)17-10-9-15-7-5-6-8-16(15)13-17/h2*5-14,24H,1-4H3/b2*25-21+/t2*27-/m11/s1
InChIKeySMMMFKABNWRWPY-VCDKYQCVSA-N
XLogP11.67
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.92
LogP ≤ 511.67
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-(methylamino)phenyl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide
CID 139091843
4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline
CID 154269566
N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide
CID 68701100
5-chloro-N-(2-cyanophenyl)-2-(methylamino)benzamide
CID 62167777
1-(2,4-dichlorophenyl)-3-[(E)-1-naphthalen-2-ylethylideneamino]thiourea
CID 7407265
4-chloro-N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]propylideneamino]benzamide
CID 91609196
5-chloro-N-(3,5-dimethylphenyl)-2-(methylamino)benzamide
CID 62165706
N-[4-chloro-2-[2-[1-(diaminomethylideneamino)propylamino]-2-oxoacetyl]phenyl]naphthalene-2-carboxamide
CID 139413781
4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline
CID 54457211
5-chloro-N-methyl-2-(methylamino)-N-phenylbenzamide
CID 55042648
2-chloronaphthalene;naphthalene
CID 159169098
N-[(E)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-methylquinolin-2-amine
CID 58987758

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide (CID 139091457) is (NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide is CNc1ccc(Cl)cc1/C(=N/[S@](=O)C(C)(C)C)c1ccc2ccccc2c1.CNc1ccc(Cl)cc1/C(=N/[S@](=O)C(C)(C)C)c1ccc2ccccc2c1.
What is the InChIKey of (NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is SMMMFKABNWRWPY-VCDKYQCVSA-N. The full InChI is InChI=1S/2C22H23ClN2OS/c2*1-22(2,3)27(26)25-21(19-14-18(23)11-12-20(19)24-4)17-10-9-15-7-5-6-8-16(15)13-17/h2*5-14,24H,1-4H3/b2*25-21+/t2*27-/m11/s1.
What are the key properties of (NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 797.92 g/mol, XLogP of 11.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 139091457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).