N-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide

C24H31FN4O2S2 — CID 167782851

IUPACN-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide
SMILESCC(C)(C)N1CCCC(Nc2ccc(S(=O)(=O)NCCc3ccc4ncsc4c3)cc2F)C1
InChIInChI=1S/C24H31FN4O2S2/c1-24(2,3)29-12-4-5-18(15-29)28-21-9-7-19(14-20(21)25)33(30,31)27-11-10-17-6-8-22-23(13-17)32-16-26-22/h6-9,13-14,16,18,27-28H,4-5,10-12,15H2,1-3H3
InChIKeyBXWYTNYCOHMCOS-UHFFFAOYSA-N
MW490.67 g/mol
LogP4.63
Rot. Bonds7

About N-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide

N-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide (PubChem CID 167782851) has the molecular formula C24H31FN4O2S2 and a molecular weight of 490.67 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide
PubChem CID167782851
Molecular FormulaC24H31FN4O2S2
Molecular Weight490.67 g/mol
Exact Mass490.19
IUPAC NameN-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide
SMILESCC(C)(C)N1CCCC(Nc2ccc(S(=O)(=O)NCCc3ccc4ncsc4c3)cc2F)C1
InChIInChI=1S/C24H31FN4O2S2/c1-24(2,3)29-12-4-5-18(15-29)28-21-9-7-19(14-20(21)25)33(30,31)27-11-10-17-6-8-22-23(13-17)32-16-26-22/h6-9,13-14,16,18,27-28H,4-5,10-12,15H2,1-3H3
InChIKeyBXWYTNYCOHMCOS-UHFFFAOYSA-N
XLogP4.63
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzothiazol-6-yl)ethyl]methanesulfonamide
CID 154705131
N-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-1,3-benzothiazole-6-sulfonamide
CID 127912473
4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 103697397
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide
CID 55100399
N-[2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 171675395
4-fluoro-3-methyl-N-[2-(1-methylbenzimidazol-5-yl)ethyl]benzenesulfonamide
CID 110791682
N-[2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-sulfonamide
CID 110759965
4-(cyclopentylamino)-3-(2-phenylethylsulfamoyl)benzoic acid
CID 99979327
N-(3,3-dimethylpiperidin-4-yl)-1,3-benzothiazole-6-sulfonamide
CID 128846185
2-(cyclopentylamino)-5-(propylsulfamoyl)benzoic acid
CID 99981604
N-[5-[(2,4-dimethylphenyl)sulfamoyl]-2-methylphenyl]-1,3-benzothiazole-6-carboxamide
CID 4881701
N-(1,3-benzothiazol-6-ylmethyl)-4-ethylsulfonyl-2-(1-methylimidazol-4-yl)aniline
CID 158442556

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide (CID 167782851) is N-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide is CC(C)(C)N1CCCC(Nc2ccc(S(=O)(=O)NCCc3ccc4ncsc4c3)cc2F)C1.
What is the InChIKey of N-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide?
The InChIKey is BXWYTNYCOHMCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2S2/c1-24(2,3)29-12-4-5-18(15-29)28-21-9-7-19(14-20(21)25)33(30,31)27-11-10-17-6-8-22-23(13-17)32-16-26-22/h6-9,13-14,16,18,27-28H,4-5,10-12,15H2,1-3H3.
What are the key properties of N-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide?
N-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide has a molecular weight of 490.67 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-6-yl)ethyl]-4-[(1-tert-butylpiperidin-3-yl)amino]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 167782851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).