3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C23H28ClN3O3S2 — CID 100753339

IUPAC3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESC[C@@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H28ClN3O3S2/c1-17-4-2-12-26(15-17)13-3-11-25-32(29,30)20-9-10-21-22(14-20)31-23(28)27(21)16-18-5-7-19(24)8-6-18/h5-10,14,17,25H,2-4,11-13,15-16H2,1H3/t17-/m1/s1
InChIKeyQAHKCQMSZVUHBH-QGZVFWFLSA-N
MW494.08 g/mol
LogP4.16
Rot. Bonds8

About 3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100753339) has the molecular formula C23H28ClN3O3S2 and a molecular weight of 494.08 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100753339
Molecular FormulaC23H28ClN3O3S2
Molecular Weight494.08 g/mol
Exact Mass493.13
IUPAC Name3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESC[C@@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H28ClN3O3S2/c1-17-4-2-12-26(15-17)13-3-11-25-32(29,30)20-9-10-21-22(14-20)31-23(28)27(21)16-18-5-7-19(24)8-6-18/h5-10,14,17,25H,2-4,11-13,15-16H2,1H3/t17-/m1/s1
InChIKeyQAHKCQMSZVUHBH-QGZVFWFLSA-N
XLogP4.16
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.08
LogP ≤ 54.16
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]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 100751979
3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100721189
3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753232
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100741895
3-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 125059084
3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100750422
3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752886
3-[(4-chlorophenyl)methyl]-2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-benzothiazole-6-sulfonamide
CID 100752016
3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100741913
3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100750473
4-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 94061336
3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753398

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100753339) is 3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is C[C@@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is QAHKCQMSZVUHBH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28ClN3O3S2/c1-17-4-2-12-26(15-17)13-3-11-25-32(29,30)20-9-10-21-22(14-20)31-23(28)27(21)16-18-5-7-19(24)8-6-18/h5-10,14,17,25H,2-4,11-13,15-16H2,1H3/t17-/m1/s1.
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 494.08 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100753339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).