N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide

C16H19BrN2O3S2 — CID 166514432

IUPACN-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1ccc(S(=O)(=O)n2cc(Br)cc2C=NS(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H19BrN2O3S2/c1-12-5-7-15(8-6-12)24(21,22)19-11-13(17)9-14(19)10-18-23(20)16(2,3)4/h5-11H,1-4H3
InChIKeyVXYCSVAYXYUSAL-UHFFFAOYSA-N
MW431.38 g/mol
LogP3.68
Rot. Bonds4

About N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide

N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 166514432) has the molecular formula C16H19BrN2O3S2 and a molecular weight of 431.38 g/mol. Its IUPAC name is N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID166514432
Molecular FormulaC16H19BrN2O3S2
Molecular Weight431.38 g/mol
Exact Mass430.00
IUPAC NameN-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1ccc(S(=O)(=O)n2cc(Br)cc2C=NS(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H19BrN2O3S2/c1-12-5-7-15(8-6-12)24(21,22)19-11-13(17)9-14(19)10-18-23(20)16(2,3)4/h5-11H,1-4H3
InChIKeyVXYCSVAYXYUSAL-UHFFFAOYSA-N
XLogP3.68
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole
CID 162532432
(R)-N-[(2-bromo-5-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530767
(S)-N-[(5-bromo-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530715
4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde
CID 160748131
(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666329
(S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530717
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
(NE,R)-2-methyl-N-[(4-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide
CID 164536455
(S)-N-[(2-fluoro-4-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530933
(R)-2-methyl-N-[[4-(4-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 151898309
(NE)-N-[(2-bromo-6-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167527143
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde
CID 175864006

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide (CID 166514432) is N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide is Cc1ccc(S(=O)(=O)n2cc(Br)cc2C=NS(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is VXYCSVAYXYUSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3S2/c1-12-5-7-15(8-6-12)24(21,22)19-11-13(17)9-14(19)10-18-23(20)16(2,3)4/h5-11H,1-4H3.
What are the key properties of N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide?
N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 431.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166514432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).