3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C17H25N3O3S2 — CID 100721189

IUPAC3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESC[C@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)C1
InChIInChI=1S/C17H25N3O3S2/c1-13-5-3-9-20(12-13)10-4-8-18-25(22,23)14-6-7-15-16(11-14)24-17(21)19(15)2/h6-7,11,13,18H,3-5,8-10,12H2,1-2H3/t13-/m0/s1
InChIKeyDUGWWWDDBHHOKO-ZDUSSCGKSA-N
MW383.54 g/mol
LogP2.00
Rot. Bonds6

About 3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100721189) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100721189
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC Name3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESC[C@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)C1
InChIInChI=1S/C17H25N3O3S2/c1-13-5-3-9-20(12-13)10-4-8-18-25(22,23)14-6-7-15-16(11-14)24-17(21)19(15)2/h6-7,11,13,18H,3-5,8-10,12H2,1-2H3/t13-/m0/s1
InChIKeyDUGWWWDDBHHOKO-ZDUSSCGKSA-N
XLogP2.00
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753339
N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720654
4-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 94061336
3,4-dimethyl-N-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]benzenesulfonamide
CID 94081691
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100741895
N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720431
4-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 47206414
1-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]pyrazole-4-sulfonamide
CID 94081659
N-[3-(3-methylpiperidin-1-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 47034075
2,5-dimethyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 94061337
3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 100751979
N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106175

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100721189) is 3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is C[C@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)C1.
What is the InChIKey of 3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is DUGWWWDDBHHOKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-13-5-3-9-20(12-13)10-4-8-18-25(22,23)14-6-7-15-16(11-14)24-17(21)19(15)2/h6-7,11,13,18H,3-5,8-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 383.54 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100721189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).