4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H22F2N4O3S2 — CID 134585450

IUPAC4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCOc1cccc(CN2CCC2)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1
InChIInChI=1S/C21H22F2N4O3S2/c1-30-19-5-2-4-14(11-27-6-3-7-27)16(19)10-24-15-8-17(22)21(18(23)9-15)32(28,29)26-20-12-31-13-25-20/h2,4-5,8-9,12-13,24,26H,3,6-7,10-11H2,1H3
InChIKeyVPAKKRWGTIZXSW-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.05
Rot. Bonds9

About 4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585450) has the molecular formula C21H22F2N4O3S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585450
Molecular FormulaC21H22F2N4O3S2
Molecular Weight480.56 g/mol
Exact Mass480.11
IUPAC Name4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCOc1cccc(CN2CCC2)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1
InChIInChI=1S/C21H22F2N4O3S2/c1-30-19-5-2-4-14(11-27-6-3-7-27)16(19)10-24-15-8-17(22)21(18(23)9-15)32(28,29)26-20-12-31-13-25-20/h2,4-5,8-9,12-13,24,26H,3,6-7,10-11H2,1H3
InChIKeyVPAKKRWGTIZXSW-UHFFFAOYSA-N
XLogP4.05
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585450) is 4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is COc1cccc(CN2CCC2)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1.
What is the InChIKey of 4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is VPAKKRWGTIZXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S2/c1-30-19-5-2-4-14(11-27-6-3-7-27)16(19)10-24-15-8-17(22)21(18(23)9-15)32(28,29)26-20-12-31-13-25-20/h2,4-5,8-9,12-13,24,26H,3,6-7,10-11H2,1H3.
What are the key properties of 4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 480.56 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azetidin-1-ylmethyl)-6-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).