N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide

C20H22FN3O2S2 — CID 121108371

IUPACN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCN(c3nc4ccccc4s3)CC2)ccc1F
InChIInChI=1S/C20H22FN3O2S2/c1-14-12-16(6-7-17(14)21)28(25,26)22-13-15-8-10-24(11-9-15)20-23-18-4-2-3-5-19(18)27-20/h2-7,12,15,22H,8-11,13H2,1H3
InChIKeyVYFKGCHRPIXMHV-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.94
Rot. Bonds5

About N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 121108371) has the molecular formula C20H22FN3O2S2 and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID121108371
Molecular FormulaC20H22FN3O2S2
Molecular Weight419.55 g/mol
Exact Mass419.11
IUPAC NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCN(c3nc4ccccc4s3)CC2)ccc1F
InChIInChI=1S/C20H22FN3O2S2/c1-14-12-16(6-7-17(14)21)28(25,26)22-13-15-8-10-24(11-9-15)20-23-18-4-2-3-5-19(18)27-20/h2-7,12,15,22H,8-11,13H2,1H3
InChIKeyVYFKGCHRPIXMHV-UHFFFAOYSA-N
XLogP3.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 121108415
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]naphthalene-1-sulfonamide
CID 121108399
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5-ethylthiophene-2-sulfonamide
CID 121108373
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide
CID 121108365
4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide
CID 100682994
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide
CID 121107925
4-fluoro-3-methyl-N-[[1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]benzenesulfonamide
CID 90621908
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-methylthiophene-2-carboxamide
CID 121109190
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 121109315
N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]naphthalene-2-sulfonamide
CID 126468259
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide (CID 121108371) is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC2CCN(c3nc4ccccc4s3)CC2)ccc1F.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is VYFKGCHRPIXMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S2/c1-14-12-16(6-7-17(14)21)28(25,26)22-13-15-8-10-24(11-9-15)20-23-18-4-2-3-5-19(18)27-20/h2-7,12,15,22H,8-11,13H2,1H3.
What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 419.55 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 121108371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).