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

C21H23Cl2F2N5O3S — CID 135325379

IUPAC5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
SMILESCNC1CCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cc(C)on3)cc2Cl)C1.Cl
InChIInChI=1S/C21H22ClF2N5O3S.ClH/c1-12-7-21(27-32-12)28-33(30,31)20-9-15(22)18(10-16(20)24)26-17-4-3-13(23)8-19(17)29-6-5-14(11-29)25-2;/h3-4,7-10,14,25-26H,5-6,11H2,1-2H3,(H,27,28);1H
InChIKeyPNLWJCOXLALYFE-UHFFFAOYSA-N
MW534.42 g/mol
LogP4.68
Rot. Bonds7

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

5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride (PubChem CID 135325379) has the molecular formula C21H23Cl2F2N5O3S and a molecular weight of 534.42 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
PubChem CID135325379
Molecular FormulaC21H23Cl2F2N5O3S
Molecular Weight534.42 g/mol
Exact Mass533.09
IUPAC Name5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
SMILESCNC1CCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cc(C)on3)cc2Cl)C1.Cl
InChIInChI=1S/C21H22ClF2N5O3S.ClH/c1-12-7-21(27-32-12)28-33(30,31)20-9-15(22)18(10-16(20)24)26-17-4-3-13(23)8-19(17)29-6-5-14(11-29)25-2;/h3-4,7-10,14,25-26H,5-6,11H2,1-2H3,(H,27,28);1H
InChIKeyPNLWJCOXLALYFE-UHFFFAOYSA-N
XLogP4.68
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325244
5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135213
N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide
CID 155016857
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-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 160829238
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-amino-2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 22411411
4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 145406585
3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325235
5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129136297
5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129136256
3-chloro-4-[3-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129136246

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 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) is 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride is CNC1CCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cc(C)on3)cc2Cl)C1.Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride?
The InChIKey is PNLWJCOXLALYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5O3S.ClH/c1-12-7-21(27-32-12)28-33(30,31)20-9-15(22)18(10-16(20)24)26-17-4-3-13(23)8-19(17)29-6-5-14(11-29)25-2;/h3-4,7-10,14,25-26H,5-6,11H2,1-2H3,(H,27,28);1H.
What are the key properties of 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride?
5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride has a molecular weight of 534.42 g/mol, XLogP of 4.68, 7 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-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 135325379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).