5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C20H22ClFN4O2S2 — CID 134585411

IUPAC5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cccc(CN(C)C)c1
InChIInChI=1S/C20H22ClFN4O2S2/c1-13(15-6-4-5-14(7-15)10-26(2)3)24-18-9-17(22)19(8-16(18)21)30(27,28)25-20-11-29-12-23-20/h4-9,11-13,24-25H,10H2,1-3H3/t13-/m1/s1
InChIKeySGLHKWKBZJTNDJ-CYBMUJFWSA-N
MW469.01 g/mol
LogP4.97
Rot. Bonds8

About 5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585411) has the molecular formula C20H22ClFN4O2S2 and a molecular weight of 469.01 g/mol. Its IUPAC name is 5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585411
Molecular FormulaC20H22ClFN4O2S2
Molecular Weight469.01 g/mol
Exact Mass468.09
IUPAC Name5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cccc(CN(C)C)c1
InChIInChI=1S/C20H22ClFN4O2S2/c1-13(15-6-4-5-14(7-15)10-26(2)3)24-18-9-17(22)19(8-16(18)21)30(27,28)25-20-11-29-12-23-20/h4-9,11-13,24-25H,10H2,1-3H3/t13-/m1/s1
InChIKeySGLHKWKBZJTNDJ-CYBMUJFWSA-N
XLogP4.97
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 134602580
5-chloro-4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585563
5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585789
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-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585354
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
5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135856
[4-[1-(3-bromophenyl)ethylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134585667
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-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 172777967
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
5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134598733

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585411) is 5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is C[C@@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cccc(CN(C)C)c1.
What is the InChIKey of 5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is SGLHKWKBZJTNDJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22ClFN4O2S2/c1-13(15-6-4-5-14(7-15)10-26(2)3)24-18-9-17(22)19(8-16(18)21)30(27,28)25-20-11-29-12-23-20/h4-9,11-13,24-25H,10H2,1-3H3/t13-/m1/s1.
What are the key properties of 5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 469.01 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).