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

C20H24Cl2FN5O3S — CID 135325363

IUPAC5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
SMILESCNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2cc(C)on2)cc1Cl.Cl
InChIInChI=1S/C20H23ClFN5O3S.ClH/c1-13-10-20(25-30-13)26-31(28,29)19-11-14(21)17(12-15(19)22)24-16-6-4-5-7-18(16)27(3)9-8-23-2;/h4-7,10-12,23-24H,8-9H2,1-3H3,(H,25,26);1H
InChIKeyGAZXMNKFCQKKKE-UHFFFAOYSA-N
MW504.42 g/mol
LogP4.40
Rot. Bonds9

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

5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride (PubChem CID 135325363) has the molecular formula C20H24Cl2FN5O3S and a molecular weight of 504.42 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
PubChem CID135325363
Molecular FormulaC20H24Cl2FN5O3S
Molecular Weight504.42 g/mol
Exact Mass503.10
IUPAC Name5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
SMILESCNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2cc(C)on2)cc1Cl.Cl
InChIInChI=1S/C20H23ClFN5O3S.ClH/c1-13-10-20(25-30-13)26-31(28,29)19-11-14(21)17(12-15(19)22)24-16-6-4-5-7-18(16)27(3)9-8-23-2;/h4-7,10-12,23-24H,8-9H2,1-3H3,(H,25,26);1H
InChIKeyGAZXMNKFCQKKKE-UHFFFAOYSA-N
XLogP4.40
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135856
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
CID 135325256
5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 129135895
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-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 129136261
5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
CID 135325379
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide;hydrochloride
CID 135325301
4-amino-2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 22411411
2,5-dichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 717534
3-amino-4-bromo-5-chloro-2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 103077173
5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325244

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride (CID 135325363) is 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride is CNCCN(C)c1ccccc1Nc1cc(F)c(S(=O)(=O)Nc2cc(C)on2)cc1Cl.Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride?
The InChIKey is GAZXMNKFCQKKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O3S.ClH/c1-13-10-20(25-30-13)26-31(28,29)19-11-14(21)17(12-15(19)22)24-16-6-4-5-7-18(16)27(3)9-8-23-2;/h4-7,10-12,23-24H,8-9H2,1-3H3,(H,25,26);1H.
What are the key properties of 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride?
5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride has a molecular weight of 504.42 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 135325363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).