5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C20H20Cl2FN5O2S2 — CID 135325207

IUPAC5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC1CNCCN1c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C20H20Cl2FN5O2S2/c1-12-9-24-4-5-28(12)18-6-13(21)2-3-16(18)26-17-8-15(23)19(7-14(17)22)32(29,30)27-20-10-31-11-25-20/h2-3,6-8,10-12,24,26-27H,4-5,9H2,1H3
InChIKeyVOSSNSIEJUUTNA-UHFFFAOYSA-N
MW516.45 g/mol
LogP4.93
Rot. Bonds6

About 5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 135325207) has the molecular formula C20H20Cl2FN5O2S2 and a molecular weight of 516.45 g/mol. Its IUPAC name is 5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID135325207
Molecular FormulaC20H20Cl2FN5O2S2
Molecular Weight516.45 g/mol
Exact Mass515.04
IUPAC Name5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC1CNCCN1c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C20H20Cl2FN5O2S2/c1-12-9-24-4-5-28(12)18-6-13(21)2-3-16(18)26-17-8-15(23)19(7-14(17)22)32(29,30)27-20-10-31-11-25-20/h2-3,6-8,10-12,24,26-27H,4-5,9H2,1H3
InChIKeyVOSSNSIEJUUTNA-UHFFFAOYSA-N
XLogP4.93
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 135325207) is 5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CC1CNCCN1c1cc(Cl)ccc1Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is VOSSNSIEJUUTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN5O2S2/c1-12-9-24-4-5-28(12)18-6-13(21)2-3-16(18)26-17-8-15(23)19(7-14(17)22)32(29,30)27-20-10-31-11-25-20/h2-3,6-8,10-12,24,26-27H,4-5,9H2,1H3.
What are the key properties of 5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 516.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 135325207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).