5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C22H24Cl2FN5O2S2 — CID 134602616

IUPAC5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CCN(Cc2cccc(Cl)c2CNc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)CC1
InChIInChI=1S/C22H24Cl2FN5O2S2/c1-29-5-7-30(8-6-29)12-15-3-2-4-17(23)16(15)11-26-20-10-19(25)21(9-18(20)24)34(31,32)28-22-13-33-14-27-22/h2-4,9-10,13-14,26,28H,5-8,11-12H2,1H3
InChIKeyDMTSQIHKCORHAR-UHFFFAOYSA-N
MW544.51 g/mol
LogP4.75
Rot. Bonds8

About 5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134602616) has the molecular formula C22H24Cl2FN5O2S2 and a molecular weight of 544.51 g/mol. Its IUPAC name is 5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134602616
Molecular FormulaC22H24Cl2FN5O2S2
Molecular Weight544.51 g/mol
Exact Mass543.07
IUPAC Name5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CCN(Cc2cccc(Cl)c2CNc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)CC1
InChIInChI=1S/C22H24Cl2FN5O2S2/c1-29-5-7-30(8-6-29)12-15-3-2-4-17(23)16(15)11-26-20-10-19(25)21(9-18(20)24)34(31,32)28-22-13-33-14-27-22/h2-4,9-10,13-14,26,28H,5-8,11-12H2,1H3
InChIKeyDMTSQIHKCORHAR-UHFFFAOYSA-N
XLogP4.75
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
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-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585910
4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155562317
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-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585540
4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 134602259
5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129136256
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
5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129136297

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134602616) is 5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN1CCN(Cc2cccc(Cl)c2CNc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)CC1.
What is the InChIKey of 5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is DMTSQIHKCORHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FN5O2S2/c1-29-5-7-30(8-6-29)12-15-3-2-4-17(23)16(15)11-26-20-10-19(25)21(9-18(20)24)34(31,32)28-22-13-33-14-27-22/h2-4,9-10,13-14,26,28H,5-8,11-12H2,1H3.
What are the key properties of 5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 544.51 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134602616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).