5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide

C20H21Cl2F2N5O2S2 — CID 129135813

IUPAC5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide
SMILESCN(C)CCN(C)c1cc(F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1Cl
InChIInChI=1S/C20H21Cl2F2N5O2S2/c1-28(2)6-7-29(3)17-8-12(23)4-5-15(17)26-16-10-14(24)18(9-13(16)21)33(30,31)27-20-25-11-19(22)32-20/h4-5,8-11,26H,6-7H2,1-3H3,(H,25,27)
InChIKeySCVPQFSMXMMUMP-UHFFFAOYSA-N
MW536.46 g/mol
LogP5.27
Rot. Bonds9

About 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide

5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide (PubChem CID 129135813) has the molecular formula C20H21Cl2F2N5O2S2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide
PubChem CID129135813
Molecular FormulaC20H21Cl2F2N5O2S2
Molecular Weight536.46 g/mol
Exact Mass535.05
IUPAC Name5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide
SMILESCN(C)CCN(C)c1cc(F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1Cl
InChIInChI=1S/C20H21Cl2F2N5O2S2/c1-28(2)6-7-29(3)17-8-12(23)4-5-15(17)26-16-10-14(24)18(9-13(16)21)33(30,31)27-20-25-11-19(22)32-20/h4-5,8-11,26H,6-7H2,1-3H3,(H,25,27)
InChIKeySCVPQFSMXMMUMP-UHFFFAOYSA-N
XLogP5.27
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide?
The IUPAC name of 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide (CID 129135813) is 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide is CN(C)CCN(C)c1cc(F)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1Cl.
What is the InChIKey of 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide?
The InChIKey is SCVPQFSMXMMUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F2N5O2S2/c1-28(2)6-7-29(3)17-8-12(23)4-5-15(17)26-16-10-14(24)18(9-13(16)21)33(30,31)27-20-25-11-19(22)32-20/h4-5,8-11,26H,6-7H2,1-3H3,(H,25,27).
What are the key properties of 5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide?
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide has a molecular weight of 536.46 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 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)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 129135813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).