2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one

C21H23N3O4S2 — CID 2327938

IUPAC2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C21H23N3O4S2/c25-21-17-5-1-2-6-20(17)29-24(21)19-15-16(7-8-18(19)22-9-3-4-10-22)30(26,27)23-11-13-28-14-12-23/h1-2,5-8,15H,3-4,9-14H2
InChIKeyNQBINQNEBDVFFF-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.67
Rot. Bonds4

About 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one

2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one (PubChem CID 2327938) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one
PubChem CID2327938
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C21H23N3O4S2/c25-21-17-5-1-2-6-20(17)29-24(21)19-15-16(7-8-18(19)22-9-3-4-10-22)30(26,27)23-11-13-28-14-12-23/h1-2,5-8,15H,3-4,9-14H2
InChIKeyNQBINQNEBDVFFF-UHFFFAOYSA-N
XLogP2.67
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one (CID 2327938) is 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1.
What is the InChIKey of 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one?
The InChIKey is NQBINQNEBDVFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c25-21-17-5-1-2-6-20(17)29-24(21)19-15-16(7-8-18(19)22-9-3-4-10-22)30(26,27)23-11-13-28-14-12-23/h1-2,5-8,15H,3-4,9-14H2.
What are the key properties of 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one?
2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one has a molecular weight of 445.57 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 2327938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).