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

C17H22ClFN4O2S2 — CID 134477094

IUPAC5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN1CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C17H22ClFN4O2S2/c1-23-7-3-12(4-8-23)2-5-20-15-11-14(19)16(10-13(15)18)27(24,25)22-17-21-6-9-26-17/h6,9-12,20H,2-5,7-8H2,1H3,(H,21,22)
InChIKeyHWTRXDHEJRPGBM-UHFFFAOYSA-N
MW432.97 g/mol
LogP3.88
Rot. Bonds7

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

5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477094) has the molecular formula C17H22ClFN4O2S2 and a molecular weight of 432.97 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134477094
Molecular FormulaC17H22ClFN4O2S2
Molecular Weight432.97 g/mol
Exact Mass432.09
IUPAC Name5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN1CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C17H22ClFN4O2S2/c1-23-7-3-12(4-8-23)2-5-20-15-11-14(19)16(10-13(15)18)27(24,25)22-17-21-6-9-26-17/h6,9-12,20H,2-5,7-8H2,1H3,(H,21,22)
InChIKeyHWTRXDHEJRPGBM-UHFFFAOYSA-N
XLogP3.88
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477094) is 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN1CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1.
What is the InChIKey of 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is HWTRXDHEJRPGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4O2S2/c1-23-7-3-12(4-8-23)2-5-20-15-11-14(19)16(10-13(15)18)27(24,25)22-17-21-6-9-26-17/h6,9-12,20H,2-5,7-8H2,1H3,(H,21,22).
What are the key properties of 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 432.97 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).