4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide

C21H19BrF2N4O3S2 — CID 5431226

IUPAC4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(/C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1CSc1nc(C)cc(C(F)F)n1
InChIInChI=1S/C21H19BrF2N4O3S2/c1-13-9-18(20(23)24)27-21(26-13)32-12-15-10-14(3-8-19(15)31-2)11-25-28-33(29,30)17-6-4-16(22)5-7-17/h3-11,20,28H,12H2,1-2H3/b25-11-
InChIKeyODOBSHRFJXXBQB-GATIEOLUSA-N
MW557.44 g/mol
LogP5.10
Rot. Bonds9

About 4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide

4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide (PubChem CID 5431226) has the molecular formula C21H19BrF2N4O3S2 and a molecular weight of 557.44 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide
PubChem CID5431226
Molecular FormulaC21H19BrF2N4O3S2
Molecular Weight557.44 g/mol
Exact Mass556.01
IUPAC Name4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(/C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1CSc1nc(C)cc(C(F)F)n1
InChIInChI=1S/C21H19BrF2N4O3S2/c1-13-9-18(20(23)24)27-21(26-13)32-12-15-10-14(3-8-19(15)31-2)11-25-28-33(29,30)17-6-4-16(22)5-7-17/h3-11,20,28H,12H2,1-2H3/b25-11-
InChIKeyODOBSHRFJXXBQB-GATIEOLUSA-N
XLogP5.10
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-3,5-dihydroxybenzamide
CID 71944825
(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556513
(E)-3-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543270
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993
4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643274
(5E)-5-[[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 6210377
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517434
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517739
4-bromo-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]benzenesulfonamide
CID 5434258
N-[(E)-(3-chloro-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6872847
4-fluoro-N-[(Z)-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide
CID 5431510
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 5415311

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide (CID 5431226) is 4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide is COc1ccc(/C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1CSc1nc(C)cc(C(F)F)n1.
What is the InChIKey of 4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide?
The InChIKey is ODOBSHRFJXXBQB-GATIEOLUSA-N. The full InChI is InChI=1S/C21H19BrF2N4O3S2/c1-13-9-18(20(23)24)27-21(26-13)32-12-15-10-14(3-8-19(15)31-2)11-25-28-33(29,30)17-6-4-16(22)5-7-17/h3-11,20,28H,12H2,1-2H3/b25-11-.
What are the key properties of 4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide?
4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide has a molecular weight of 557.44 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 5431226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).