N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide

C16H23N3O2S2 — CID 75402901

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide
SMILESCC1CCCCN1S(=O)(=O)NCCCc1nc2ccccc2s1
InChIInChI=1S/C16H23N3O2S2/c1-13-7-4-5-12-19(13)23(20,21)17-11-6-10-16-18-14-8-2-3-9-15(14)22-16/h2-3,8-9,13,17H,4-7,10-12H2,1H3
InChIKeyGJGYQYBJUJEUQY-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.94
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide (PubChem CID 75402901) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide
PubChem CID75402901
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide
SMILESCC1CCCCN1S(=O)(=O)NCCCc1nc2ccccc2s1
InChIInChI=1S/C16H23N3O2S2/c1-13-7-4-5-12-19(13)23(20,21)17-11-6-10-16-18-14-8-2-3-9-15(14)22-16/h2-3,8-9,13,17H,4-7,10-12H2,1H3
InChIKeyGJGYQYBJUJEUQY-UHFFFAOYSA-N
XLogP2.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(ethylsulfonylamino)propyl]-2-methylpiperidine-1-sulfonamide
CID 49459657
3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
CID 83961919
(2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 91771287
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide
CID 78886438
(2R)-N-[2-(2-methoxyphenyl)ethyl]-2-methylpiperidine-1-sulfonamide
CID 35308806
(2S)-N-[2-[(S)-benzylsulfinyl]ethyl]-2-methylpiperidine-1-sulfonamide
CID 95322188
4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 51951906
N-(1,3-benzothiazol-2-yl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 40616224
2-[2-[[[(1R)-1-cyclopropylethyl]-methylsulfamoyl]amino]ethyl]-1,3-benzothiazole
CID 95968803
N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 38901679
(2S)-N-[(2-chlorophenyl)methyl]-2-methylpiperidine-1-sulfonamide
CID 35293436
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-cyclohexylethanamine
CID 83961945

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide (CID 75402901) is N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide is CC1CCCCN1S(=O)(=O)NCCCc1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide?
The InChIKey is GJGYQYBJUJEUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-13-7-4-5-12-19(13)23(20,21)17-11-6-10-16-18-14-8-2-3-9-15(14)22-16/h2-3,8-9,13,17H,4-7,10-12H2,1H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide has a molecular weight of 353.51 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 75402901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).