4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C20H19ClF2N4O2S2 — CID 155562317

IUPAC4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2cc(CN3CCC3)ccc2F)cc1F
InChIInChI=1S/C20H19ClF2N4O2S2/c21-15-7-19(31(28,29)26-20-11-30-12-25-20)17(23)8-18(15)24-9-14-6-13(2-3-16(14)22)10-27-4-1-5-27/h2-3,6-8,11-12,24,26H,1,4-5,9-10H2
InChIKeyFBTZFSFVDPEXDW-UHFFFAOYSA-N
MW484.98 g/mol
LogP4.69
Rot. Bonds8

About 4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 155562317) has the molecular formula C20H19ClF2N4O2S2 and a molecular weight of 484.98 g/mol. Its IUPAC name is 4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID155562317
Molecular FormulaC20H19ClF2N4O2S2
Molecular Weight484.98 g/mol
Exact Mass484.06
IUPAC Name4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2cc(CN3CCC3)ccc2F)cc1F
InChIInChI=1S/C20H19ClF2N4O2S2/c21-15-7-19(31(28,29)26-20-11-30-12-25-20)17(23)8-18(15)24-9-14-6-13(2-3-16(14)22)10-27-4-1-5-27/h2-3,6-8,11-12,24,26H,1,4-5,9-10H2
InChIKeyFBTZFSFVDPEXDW-UHFFFAOYSA-N
XLogP4.69
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585454
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585910
N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602456
5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134602616
5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134598733
4-[[(1S)-1-[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide;formic acid
CID 134585936
4-[[2-(azetidin-1-ylmethyl)-6-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585540
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-(azetidin-1-ylmethyl)phenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585181
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175233043
5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585789

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 155562317) is 4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2cc(CN3CCC3)ccc2F)cc1F.
What is the InChIKey of 4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is FBTZFSFVDPEXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2S2/c21-15-7-19(31(28,29)26-20-11-30-12-25-20)17(23)8-18(15)24-9-14-6-13(2-3-16(14)22)10-27-4-1-5-27/h2-3,6-8,11-12,24,26H,1,4-5,9-10H2.
What are the key properties of 4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 484.98 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 155562317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).