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

C17H22ClFN4OS2 — CID 166786071

IUPAC5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide
SMILESCN1CCC(CCNc2cc(F)c(S(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C17H22ClFN4OS2/c1-23-7-3-12(4-8-23)2-5-20-15-11-14(19)16(10-13(15)18)26(24)22-17-21-6-9-25-17/h6,9-12,20H,2-5,7-8H2,1H3,(H,21,22)
InChIKeyQNKFSDJDYWVUMP-UHFFFAOYSA-N
MW416.98 g/mol
LogP4.21
Rot. Bonds7

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

5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide (PubChem CID 166786071) has the molecular formula C17H22ClFN4OS2 and a molecular weight of 416.98 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide
PubChem CID166786071
Molecular FormulaC17H22ClFN4OS2
Molecular Weight416.98 g/mol
Exact Mass416.09
IUPAC Name5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide
SMILESCN1CCC(CCNc2cc(F)c(S(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C17H22ClFN4OS2/c1-23-7-3-12(4-8-23)2-5-20-15-11-14(19)16(10-13(15)18)26(24)22-17-21-6-9-25-17/h6,9-12,20H,2-5,7-8H2,1H3,(H,21,22)
InChIKeyQNKFSDJDYWVUMP-UHFFFAOYSA-N
XLogP4.21
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 129257903
4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 145336069
5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 155072684
5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477066
1-acetyl-5-chloro-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide
CID 145018701
5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 161424157
(4S)-6-fluoro-N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfinamide
CID 145285485
2-(1-methylpiperidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 115614958
4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523842
4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazol-2-amine
CID 114516015
3-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrazin-2-amine
CID 114516461
5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477150

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)benzenesulfinamide?
The IUPAC name of 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide (CID 166786071) is 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide is CN1CCC(CCNc2cc(F)c(S(=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)benzenesulfinamide?
The InChIKey is QNKFSDJDYWVUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4OS2/c1-23-7-3-12(4-8-23)2-5-20-15-11-14(19)16(10-13(15)18)26(24)22-17-21-6-9-25-17/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)benzenesulfinamide?
5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide has a molecular weight of 416.98 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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)benzenesulfinamide is sourced from PubChem (CID 166786071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).