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

C20H19ClF2N4OS2 — CID 134602259

IUPAC4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
SMILESO=S(Nc1cscn1)c1c(F)cc(NCc2c(Cl)cccc2CN2CCC2)cc1F
InChIInChI=1S/C20H19ClF2N4OS2/c21-16-4-1-3-13(10-27-5-2-6-27)15(16)9-24-14-7-17(22)20(18(23)8-14)30(28)26-19-11-29-12-25-19/h1,3-4,7-8,11-12,24,26H,2,5-6,9-10H2
InChIKeyINMGDNRYRDIJHS-UHFFFAOYSA-N
MW468.98 g/mol
LogP5.03
Rot. Bonds8

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

4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide (PubChem CID 134602259) has the molecular formula C20H19ClF2N4OS2 and a molecular weight of 468.98 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide.

Molecular Properties

Compound Name4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
PubChem CID134602259
Molecular FormulaC20H19ClF2N4OS2
Molecular Weight468.98 g/mol
Exact Mass468.07
IUPAC Name4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
SMILESO=S(Nc1cscn1)c1c(F)cc(NCc2c(Cl)cccc2CN2CCC2)cc1F
InChIInChI=1S/C20H19ClF2N4OS2/c21-16-4-1-3-13(10-27-5-2-6-27)15(16)9-24-14-7-17(22)20(18(23)8-14)30(28)26-19-11-29-12-25-19/h1,3-4,7-8,11-12,24,26H,2,5-6,9-10H2
InChIKeyINMGDNRYRDIJHS-UHFFFAOYSA-N
XLogP5.03
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958
4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585181
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602540
5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134602616
2,6-difluoro-4-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585332
2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585192
tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134602328
5-chloro-4-[[2-chloro-6-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585673
[4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586553
5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134598733
N-[[6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-methyl-3-pyridinyl]sulfanyl]-1,3-thiazol-4-amine
CID 146430550

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide (CID 134602259) is 4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide.
What is the SMILES notation for 4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The canonical SMILES for 4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide is O=S(Nc1cscn1)c1c(F)cc(NCc2c(Cl)cccc2CN2CCC2)cc1F.
What is the InChIKey of 4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The InChIKey is INMGDNRYRDIJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4OS2/c21-16-4-1-3-13(10-27-5-2-6-27)15(16)9-24-14-7-17(22)20(18(23)8-14)30(28)26-19-11-29-12-25-19/h1,3-4,7-8,11-12,24,26H,2,5-6,9-10H2.
What are the key properties of 4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide?
4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide has a molecular weight of 468.98 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide is sourced from PubChem (CID 134602259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).