5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide

C23H27N3O5S2 — CID 31791927

IUPAC5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)ccc1OC
InChIInChI=1S/C23H27N3O5S2/c1-30-14-12-24-33(28,29)21-15-16(10-11-19(21)31-2)23(27)26-13-6-5-8-18(26)22-25-17-7-3-4-9-20(17)32-22/h3-4,7,9-11,15,18,24H,5-6,8,12-14H2,1-2H3/t18-/m1/s1
InChIKeyJXZZJKWKQKITBU-GOSISDBHSA-N
MW489.62 g/mol
LogP3.60
Rot. Bonds8

About 5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide

5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 31791927) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID31791927
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Name5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)ccc1OC
InChIInChI=1S/C23H27N3O5S2/c1-30-14-12-24-33(28,29)21-15-16(10-11-19(21)31-2)23(27)26-13-6-5-8-18(26)22-25-17-7-3-4-9-20(17)32-22/h3-4,7,9-11,15,18,24H,5-6,8,12-14H2,1-2H3/t18-/m1/s1
InChIKeyJXZZJKWKQKITBU-GOSISDBHSA-N
XLogP3.60
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-yl)-N-(4-methoxybutyl)piperidine-1-carboxamide
CID 94172156
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
CID 55329208
1,3-benzodioxol-5-yl-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 41183194
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 55329187
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 47011502
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51332361
N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40973540
2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 41153157
2-[3-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 134048765
N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40954193
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 55435590

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide (CID 31791927) is 5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1cc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)ccc1OC.
What is the InChIKey of 5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is JXZZJKWKQKITBU-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-30-14-12-24-33(28,29)21-15-16(10-11-19(21)31-2)23(27)26-13-6-5-8-18(26)22-25-17-7-3-4-9-20(17)32-22/h3-4,7,9-11,15,18,24H,5-6,8,12-14H2,1-2H3/t18-/m1/s1.
What are the key properties of 5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide?
5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 489.62 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 31791927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).