5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide

C20H22ClFN4OS2 — CID 134602580

IUPAC5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
SMILESCC(Nc1cc(F)c(S(=O)Nc2cscn2)cc1Cl)c1cccc(CN(C)C)c1
InChIInChI=1S/C20H22ClFN4OS2/c1-13(15-6-4-5-14(7-15)10-26(2)3)24-18-9-17(22)19(8-16(18)21)29(27)25-20-11-28-12-23-20/h4-9,11-13,24-25H,10H2,1-3H3
InChIKeyMNRLMEFRILZLLJ-UHFFFAOYSA-N
MW453.01 g/mol
LogP5.30
Rot. Bonds8

About 5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide

5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide (PubChem CID 134602580) has the molecular formula C20H22ClFN4OS2 and a molecular weight of 453.01 g/mol. Its IUPAC name is 5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide.

Molecular Properties

Compound Name5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
PubChem CID134602580
Molecular FormulaC20H22ClFN4OS2
Molecular Weight453.01 g/mol
Exact Mass452.09
IUPAC Name5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
SMILESCC(Nc1cc(F)c(S(=O)Nc2cscn2)cc1Cl)c1cccc(CN(C)C)c1
InChIInChI=1S/C20H22ClFN4OS2/c1-13(15-6-4-5-14(7-15)10-26(2)3)24-18-9-17(22)19(8-16(18)21)29(27)25-20-11-28-12-23-20/h4-9,11-13,24-25H,10H2,1-3H3
InChIKeyMNRLMEFRILZLLJ-UHFFFAOYSA-N
XLogP5.30
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide 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

5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585411
[4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134585667
5-chloro-4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585563
3-[(dimethylamino)methyl]-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43688866
5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585789
N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602131
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175233043
N-(1-phenylethyl)-1,3-thiazol-4-amine
CID 57022691
2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160903451
N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
CID 134601976
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-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585354

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The IUPAC name of 5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide (CID 134602580) is 5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide.
What is the SMILES notation for 5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The canonical SMILES for 5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide is CC(Nc1cc(F)c(S(=O)Nc2cscn2)cc1Cl)c1cccc(CN(C)C)c1.
What is the InChIKey of 5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The InChIKey is MNRLMEFRILZLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4OS2/c1-13(15-6-4-5-14(7-15)10-26(2)3)24-18-9-17(22)19(8-16(18)21)29(27)25-20-11-28-12-23-20/h4-9,11-13,24-25H,10H2,1-3H3.
What are the key properties of 5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide?
5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide has a molecular weight of 453.01 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide is sourced from PubChem (CID 134602580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).