(NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide

C14H19BrClNOS — CID 46188321

IUPAC(NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C(\CCCCl)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrClNOS/c1-14(2,3)19(18)17-13(5-4-10-16)11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3/b17-13+/t19-/m0/s1
InChIKeyIVAPJZQCMFZMAB-UMEYKSNOSA-N
MW364.74 g/mol
LogP4.72
Rot. Bonds5

About (NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide (PubChem CID 46188321) has the molecular formula C14H19BrClNOS and a molecular weight of 364.74 g/mol. Its IUPAC name is (NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide
PubChem CID46188321
Molecular FormulaC14H19BrClNOS
Molecular Weight364.74 g/mol
Exact Mass363.01
IUPAC Name(NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C(\CCCCl)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrClNOS/c1-14(2,3)19(18)17-13(5-4-10-16)11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3/b17-13+/t19-/m0/s1
InChIKeyIVAPJZQCMFZMAB-UMEYKSNOSA-N
XLogP4.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.74
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 46188500
(NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide
CID 46188495
(NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 46188496
(NE)-N-[1-(4-bromophenyl)ethylidene]-2-methylpropane-2-sulfonamide
CID 176435049
N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 75167331
(S,E)-N-(4-chloro-1-(4-fluorophenyl)butylidene)-2-methylpropane-2-sulfinamide
CID 86674229
(R,E)-N-(1-(3-bromophenyl)-2-fluoroethylidene)-2-methylpropane-2-sulfinamide
CID 86732201
(NE,R)-N-[1-(3-bromophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide
CID 90373172
(NZ,R)-N-[1-(3-bromophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide
CID 90373174
N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 123426560
(S)-N-[1-(2-bromo-5-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 123968532
(NZ)-N-[1-(4-bromophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide
CID 139530985

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide (CID 46188321) is (NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)/N=C(\CCCCl)c1ccc(Br)cc1.
What is the InChIKey of (NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is IVAPJZQCMFZMAB-UMEYKSNOSA-N. The full InChI is InChI=1S/C14H19BrClNOS/c1-14(2,3)19(18)17-13(5-4-10-16)11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3/b17-13+/t19-/m0/s1.
What are the key properties of (NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 364.74 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 46188321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).