(3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C22H23N3O6S2 — CID 27698851

IUPAC(3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@]12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C22H23N3O6S2/c1-30-18-7-6-15(33(28,29)24-10-12-31-13-11-24)14-16(18)23-21(27)22-9-8-20(26)25(22)17-4-2-3-5-19(17)32-22/h2-7,14H,8-13H2,1H3,(H,23,27)/t22-/m0/s1
InChIKeyCDDPCHZYDKTTGG-QFIPXVFZSA-N
MW489.58 g/mol
LogP2.28
Rot. Bonds5

About (3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

(3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 27698851) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is (3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound Name(3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID27698851
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Name(3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@]12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C22H23N3O6S2/c1-30-18-7-6-15(33(28,29)24-10-12-31-13-11-24)14-16(18)23-21(27)22-9-8-20(26)25(22)17-4-2-3-5-19(17)32-22/h2-7,14H,8-13H2,1H3,(H,23,27)/t22-/m0/s1
InChIKeyCDDPCHZYDKTTGG-QFIPXVFZSA-N
XLogP2.28
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42924794
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,2-diphenylacetamide
CID 3594308
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573811
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-naphthalen-2-ylacetamide
CID 26065527
1-(3-chlorophenyl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)cyclopropane-1-carboxamide
CID 39991041
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylpropanamide
CID 8746778
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-4-phenylbenzamide
CID 4875043
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 7733250
(E)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 7733249
2-(2-chlorophenyl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 15944808
ethyl N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)carbamate
CID 9472159
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylsulfanylacetamide
CID 8746733

Frequently Asked Questions

What is the IUPAC name of (3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of (3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 27698851) is (3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for (3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for (3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@]12CCC(=O)N1c1ccccc1S2.
What is the InChIKey of (3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is CDDPCHZYDKTTGG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-30-18-7-6-15(33(28,29)24-10-12-31-13-11-24)14-16(18)23-21(27)22-9-8-20(26)25(22)17-4-2-3-5-19(17)32-22/h2-7,14H,8-13H2,1H3,(H,23,27)/t22-/m0/s1.
What are the key properties of (3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
(3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 27698851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).