[[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate

C23H24F3N5O4S2 — CID 134586095

IUPAC[[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
SMILESCN1CCN(Cc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)N(OC=O)c3cscn3)c(F)c2)CC1
InChIInChI=1S/C23H24F3N5O4S2/c1-29-5-7-30(8-6-29)12-16-3-2-4-19(24)18(16)11-27-17-9-20(25)23(21(26)10-17)37(33,34)31(35-15-32)22-13-36-14-28-22/h2-4,9-10,13-15,27H,5-8,11-12H2,1H3
InChIKeyOXSOIIUAOJVWHW-UHFFFAOYSA-N
MW555.60 g/mol
LogP3.20
Rot. Bonds10

About [[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate

[[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate (PubChem CID 134586095) has the molecular formula C23H24F3N5O4S2 and a molecular weight of 555.60 g/mol. Its IUPAC name is [[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate.

Molecular Properties

Compound Name[[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
PubChem CID134586095
Molecular FormulaC23H24F3N5O4S2
Molecular Weight555.60 g/mol
Exact Mass555.12
IUPAC Name[[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
SMILESCN1CCN(Cc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)N(OC=O)c3cscn3)c(F)c2)CC1
InChIInChI=1S/C23H24F3N5O4S2/c1-29-5-7-30(8-6-29)12-16-3-2-4-19(24)18(16)11-27-17-9-20(25)23(21(26)10-17)37(33,34)31(35-15-32)22-13-36-14-28-22/h2-4,9-10,13-15,27H,5-8,11-12H2,1H3
InChIKeyOXSOIIUAOJVWHW-UHFFFAOYSA-N
XLogP3.20
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
CID 134585629
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
3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160826613
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
[[4-[[2-(azetidin-1-ylmethyl)-4,5-difluorophenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
CID 134585926
4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958
[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-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134602616
4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585181
N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline
CID 158531053
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 134586533

Frequently Asked Questions

What is the IUPAC name of [[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate?
The IUPAC name of [[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate (CID 134586095) is [[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate.
What is the SMILES notation for [[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate?
The canonical SMILES for [[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate is CN1CCN(Cc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)N(OC=O)c3cscn3)c(F)c2)CC1.
What is the InChIKey of [[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate?
The InChIKey is OXSOIIUAOJVWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4S2/c1-29-5-7-30(8-6-29)12-16-3-2-4-19(24)18(16)11-27-17-9-20(25)23(21(26)10-17)37(33,34)31(35-15-32)22-13-36-14-28-22/h2-4,9-10,13-15,27H,5-8,11-12H2,1H3.
What are the key properties of [[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate?
[[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate has a molecular weight of 555.60 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate is sourced from PubChem (CID 134586095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).