4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C20H21F3N4O3S2 — CID 155061433

IUPAC4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCOc1ccc(F)c(CNc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)c1CN(C)C
InChIInChI=1S/C20H21F3N4O3S2/c1-27(2)9-14-13(15(21)4-5-18(14)30-3)8-24-12-6-16(22)20(17(23)7-12)32(28,29)26-19-10-31-11-25-19/h4-7,10-11,24,26H,8-9H2,1-3H3
InChIKeyCAKKEISRHMNQES-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.04
Rot. Bonds9

About 4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 155061433) has the molecular formula C20H21F3N4O3S2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID155061433
Molecular FormulaC20H21F3N4O3S2
Molecular Weight486.54 g/mol
Exact Mass486.10
IUPAC Name4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCOc1ccc(F)c(CNc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)c1CN(C)C
InChIInChI=1S/C20H21F3N4O3S2/c1-27(2)9-14-13(15(21)4-5-18(14)30-3)8-24-12-6-16(22)20(17(23)7-12)32(28,29)26-19-10-31-11-25-19/h4-7,10-11,24,26H,8-9H2,1-3H3
InChIKeyCAKKEISRHMNQES-UHFFFAOYSA-N
XLogP4.04
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine
CID 153374945
2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585275
4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958
2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585192
4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585181
4-[[2-(2-azabicyclo[2.1.1]hex-3-en-2-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155061407
[2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 155051068
5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide
CID 146565805
2,4-difluoro-5-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 118121063
6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
CID 146430403
4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585540
2,6-difluoro-4-[1-(2-fluorophenyl)ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585261

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 155061433) is 4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is COc1ccc(F)c(CNc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)c1CN(C)C.
What is the InChIKey of 4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is CAKKEISRHMNQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S2/c1-27(2)9-14-13(15(21)4-5-18(14)30-3)8-24-12-6-16(22)20(17(23)7-12)32(28,29)26-19-10-31-11-25-19/h4-7,10-11,24,26H,8-9H2,1-3H3.
What are the key properties of 4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 486.54 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 155061433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).