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

C21H21ClF3N5O3S2 — CID 129136297

IUPAC5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CCN(c2cc(OC(F)F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)CC1
InChIInChI=1S/C21H21ClF3N5O3S2/c1-29-4-6-30(7-5-29)18-8-13(33-21(24)25)2-3-16(18)27-17-10-15(23)19(9-14(17)22)35(31,32)28-20-11-34-12-26-20/h2-3,8-12,21,27-28H,4-7H2,1H3
InChIKeyVVKVULUHIRQMHK-UHFFFAOYSA-N
MW548.01 g/mol
LogP4.83
Rot. Bonds8

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

5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 129136297) has the molecular formula C21H21ClF3N5O3S2 and a molecular weight of 548.01 g/mol. Its IUPAC name is 5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID129136297
Molecular FormulaC21H21ClF3N5O3S2
Molecular Weight548.01 g/mol
Exact Mass547.07
IUPAC Name5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CCN(c2cc(OC(F)F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)CC1
InChIInChI=1S/C21H21ClF3N5O3S2/c1-29-4-6-30(7-5-29)18-8-13(33-21(24)25)2-3-16(18)27-17-10-15(23)19(9-14(17)22)35(31,32)28-20-11-34-12-26-20/h2-3,8-12,21,27-28H,4-7H2,1H3
InChIKeyVVKVULUHIRQMHK-UHFFFAOYSA-N
XLogP4.83
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.01
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 129136297) is 5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN1CCN(c2cc(OC(F)F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)CC1.
What is the InChIKey of 5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is VVKVULUHIRQMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O3S2/c1-29-4-6-30(7-5-29)18-8-13(33-21(24)25)2-3-16(18)27-17-10-15(23)19(9-14(17)22)35(31,32)28-20-11-34-12-26-20/h2-3,8-12,21,27-28H,4-7H2,1H3.
What are the key properties of 5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 548.01 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 129136297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).