N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide

C20H27F2N3O3S2 — CID 164875084

IUPACN-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide
SMILESO=S(=O)(NC1CCC(F)(F)CC1)c1ccc2nc(C3CCN(CCO)CC3)sc2c1
InChIInChI=1S/C20H27F2N3O3S2/c21-20(22)7-3-15(4-8-20)24-30(27,28)16-1-2-17-18(13-16)29-19(23-17)14-5-9-25(10-6-14)11-12-26/h1-2,13-15,24,26H,3-12H2
InChIKeyZLSPMYGTTNIQEX-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.32
Rot. Bonds6

About N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide

N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 164875084) has the molecular formula C20H27F2N3O3S2 and a molecular weight of 459.58 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide
PubChem CID164875084
Molecular FormulaC20H27F2N3O3S2
Molecular Weight459.58 g/mol
Exact Mass459.15
IUPAC NameN-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide
SMILESO=S(=O)(NC1CCC(F)(F)CC1)c1ccc2nc(C3CCN(CCO)CC3)sc2c1
InChIInChI=1S/C20H27F2N3O3S2/c21-20(22)7-3-15(4-8-20)24-30(27,28)16-1-2-17-18(13-16)29-19(23-17)14-5-9-25(10-6-14)11-12-26/h1-2,13-15,24,26H,3-12H2
InChIKeyZLSPMYGTTNIQEX-UHFFFAOYSA-N
XLogP3.32
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide with MolForge

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Related Compounds

4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
CID 1436857
N-(3,3-difluorocyclobutyl)-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
CID 164874866
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
2-bromo-N-(4,4-difluorocyclohexyl)-3-methyl-2H-1,3-benzothiazole-6-sulfonamide
CID 164875057
N-cyclohexyl-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682357
4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide
CID 38964172
N-cyclopentyl-2-(2,5-dihydropyridin-4-yl)-1,3-benzothiazole-6-sulfonamide
CID 169226580
3,4-difluoro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 22772626
ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate
CID 164875141
2-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868809
2-cyclopropyl-6-(2-piperazin-1-ylethyl)-1,3-benzothiazole
CID 117464136

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide (CID 164875084) is N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide is O=S(=O)(NC1CCC(F)(F)CC1)c1ccc2nc(C3CCN(CCO)CC3)sc2c1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is ZLSPMYGTTNIQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O3S2/c21-20(22)7-3-15(4-8-20)24-30(27,28)16-1-2-17-18(13-16)29-19(23-17)14-5-9-25(10-6-14)11-12-26/h1-2,13-15,24,26H,3-12H2.
What are the key properties of N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide?
N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 459.58 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 164875084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).