6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one

C20H21N3O5S2 — CID 53112737

IUPAC6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
SMILESCOc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1
InChIInChI=1S/C20H21N3O5S2/c1-21-16-8-7-14(13-18(16)29-20(21)25)30(26,27)23-11-9-22(10-12-23)19(24)15-5-3-4-6-17(15)28-2/h3-8,13H,9-12H2,1-2H3
InChIKeyHNYNDNFOSFPOJR-UHFFFAOYSA-N
MW447.54 g/mol
LogP1.76
Rot. Bonds4

About 6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one

6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one (PubChem CID 53112737) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
PubChem CID53112737
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
SMILESCOc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1
InChIInChI=1S/C20H21N3O5S2/c1-21-16-8-7-14(13-18(16)29-20(21)25)30(26,27)23-11-9-22(10-12-23)19(24)15-5-3-4-6-17(15)28-2/h3-8,13H,9-12H2,1-2H3
InChIKeyHNYNDNFOSFPOJR-UHFFFAOYSA-N
XLogP1.76
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
CID 100717872
2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 100530155
3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 53112753
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2051875
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
CID 95086867
(2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 95067489
6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384934
6-[4-(1H-indole-4-carbonyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384953
(5-fluoro-2-methoxyphenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 31305536
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 27665354
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide
CID 53081215
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
CID 3149145

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one (CID 53112737) is 6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one is COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1.
What is the InChIKey of 6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is HNYNDNFOSFPOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-21-16-8-7-14(13-18(16)29-20(21)25)30(26,27)23-11-9-22(10-12-23)19(24)15-5-3-4-6-17(15)28-2/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one?
6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 447.54 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 53112737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).