5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide

C18H15BrF2N2O3S2 — CID 134459398

IUPAC5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)c2cc(Br)c(F)cc2F)c(OC)c1
InChIInChI=1S/C18H15BrF2N2O3S2/c1-25-12-4-3-11(16(7-12)26-2)10-23(18-22-5-6-27-18)28(24)17-8-13(19)14(20)9-15(17)21/h3-9H,10H2,1-2H3
InChIKeyWCIUFULFFPDRRR-UHFFFAOYSA-N
MW489.36 g/mol
LogP4.93
Rot. Bonds7

About 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide

5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide (PubChem CID 134459398) has the molecular formula C18H15BrF2N2O3S2 and a molecular weight of 489.36 g/mol. Its IUPAC name is 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide.

Molecular Properties

Compound Name5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
PubChem CID134459398
Molecular FormulaC18H15BrF2N2O3S2
Molecular Weight489.36 g/mol
Exact Mass487.97
IUPAC Name5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)c2cc(Br)c(F)cc2F)c(OC)c1
InChIInChI=1S/C18H15BrF2N2O3S2/c1-25-12-4-3-11(16(7-12)26-2)10-23(18-22-5-6-27-18)28(24)17-8-13(19)14(20)9-15(17)21/h3-9H,10H2,1-2H3
InChIKeyWCIUFULFFPDRRR-UHFFFAOYSA-N
XLogP4.93
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 68535595
N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 134458849
cis-(1S,2R)-N-[(2,4-dimethoxyphenyl)methyl]-2-methyl-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 96523719
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-(1-phenylpropylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586604
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 140862797
N-[(2,4-dimethoxyphenyl)methyl]-4-(methylamino)-N-(1,3-thiazol-2-yl)butanamide
CID 119809960
4-bromo-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfinamide
CID 178057473
4-amino-N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-(1,3-thiazol-2-yl)butanamide;hydrochloride
CID 120593724
2,4-dimethoxy-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 110723420
(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120795485
(2Z,4E)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)hepta-2,4-diene-4-sulfonamide
CID 144758762

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide?
The IUPAC name of 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide (CID 134459398) is 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide.
What is the SMILES notation for 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide?
The canonical SMILES for 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide is COc1ccc(CN(c2nccs2)S(=O)c2cc(Br)c(F)cc2F)c(OC)c1.
What is the InChIKey of 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide?
The InChIKey is WCIUFULFFPDRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N2O3S2/c1-25-12-4-3-11(16(7-12)26-2)10-23(18-22-5-6-27-18)28(24)17-8-13(19)14(20)9-15(17)21/h3-9H,10H2,1-2H3.
What are the key properties of 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide?
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide has a molecular weight of 489.36 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2,4-difluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide is sourced from PubChem (CID 134459398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).