(NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate

C17H20BrNO2S — CID 139091459

IUPAC(NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate
SMILESCC(C)(C)[S@@](=O)/N=C(/c1ccccc1)c1ccccc1Br.O
InChIInChI=1S/C17H18BrNOS.H2O/c1-17(2,3)21(20)19-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)18;/h4-12H,1-3H3;1H2/b19-16-;/t21-;/m1./s1
InChIKeyGILBVPGNWXECBY-NZDDJUGXSA-N
MW382.32 g/mol
LogP3.92
Rot. Bonds3

About (NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate

(NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate (PubChem CID 139091459) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is (NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate.

Molecular Properties

Compound Name(NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate
PubChem CID139091459
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC Name(NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate
SMILESCC(C)(C)[S@@](=O)/N=C(/c1ccccc1)c1ccccc1Br.O
InChIInChI=1S/C17H18BrNOS.H2O/c1-17(2,3)21(20)19-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)18;/h4-12H,1-3H3;1H2/b19-16-;/t21-;/m1./s1
InChIKeyGILBVPGNWXECBY-NZDDJUGXSA-N
XLogP3.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-[(2-amino-5-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide
CID 125499883
(R)-N-[1-(3-bromo-2-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123770809
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289
(R)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 129382914
(S)-N-(2,2-dimethyl-1-phenylpropylidene)-2-methylpropane-2-sulfinamide
CID 123778184
(NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide
CID 135077221
(NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 58579495
(NZ,R)-N-[2,2-difluoro-1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 121324402
(NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide
CID 90183192
sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride
CID 173294130
N'-benzoyl-2-bromo-N-tert-butylbenzohydrazide
CID 14626566
(NE)-N-[(2-bromo-6-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167527143

Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate?
The IUPAC name of (NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate (CID 139091459) is (NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate.
What is the SMILES notation for (NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate?
The canonical SMILES for (NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate is CC(C)(C)[S@@](=O)/N=C(/c1ccccc1)c1ccccc1Br.O.
What is the InChIKey of (NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate?
The InChIKey is GILBVPGNWXECBY-NZDDJUGXSA-N. The full InChI is InChI=1S/C17H18BrNOS.H2O/c1-17(2,3)21(20)19-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)18;/h4-12H,1-3H3;1H2/b19-16-;/t21-;/m1./s1.
What are the key properties of (NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate?
(NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate has a molecular weight of 382.32 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate is sourced from PubChem (CID 139091459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).