5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride

C19H21Cl3FN5O2S2 — CID 135325256

IUPAC5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
SMILESCNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1Cl.Cl
InChIInChI=1S/C19H20Cl2FN5O2S2.ClH/c1-23-7-8-27(2)16-6-4-3-5-14(16)25-15-10-13(22)17(9-12(15)20)31(28,29)26-19-24-11-18(21)30-19;/h3-6,9-11,23,25H,7-8H2,1-2H3,(H,24,26);1H
InChIKeyRDSSYDBURCPYFR-UHFFFAOYSA-N
MW540.90 g/mol
LogP5.21
Rot. Bonds9

About 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride

5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride (PubChem CID 135325256) has the molecular formula C19H21Cl3FN5O2S2 and a molecular weight of 540.90 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
PubChem CID135325256
Molecular FormulaC19H21Cl3FN5O2S2
Molecular Weight540.90 g/mol
Exact Mass539.02
IUPAC Name5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
SMILESCNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1Cl.Cl
InChIInChI=1S/C19H20Cl2FN5O2S2.ClH/c1-23-7-8-27(2)16-6-4-3-5-14(16)25-15-10-13(22)17(9-12(15)20)31(28,29)26-19-24-11-18(21)30-19;/h3-6,9-11,23,25H,7-8H2,1-2H3,(H,24,26);1H
InChIKeyRDSSYDBURCPYFR-UHFFFAOYSA-N
XLogP5.21
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.90
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 129136261
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide;hydrochloride
CID 135325301
5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135856
5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
CID 135325363
5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
CID 135390540
5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide
CID 129136340
5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 129135895
4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide
CID 134602461
5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 177357359
4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
CID 146493301
4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
CID 156703273
5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454856

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride?
The IUPAC name of 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride (CID 135325256) is 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride?
The canonical SMILES for 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride is CNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1Cl.Cl.
What is the InChIKey of 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride?
The InChIKey is RDSSYDBURCPYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2FN5O2S2.ClH/c1-23-7-8-27(2)16-6-4-3-5-14(16)25-15-10-13(22)17(9-12(15)20)31(28,29)26-19-24-11-18(21)30-19;/h3-6,9-11,23,25H,7-8H2,1-2H3,(H,24,26);1H.
What are the key properties of 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride?
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride has a molecular weight of 540.90 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 135325256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).