methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

C22H23N3O7S3 — CID 16828350

IUPACmethyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4S(C)(=O)=O)CC3)sc2c1
InChIInChI=1S/C22H23N3O7S3/c1-32-21(27)15-7-8-16-17(13-15)33-22(23-16)24-20(26)14-9-11-25(12-10-14)35(30,31)19-6-4-3-5-18(19)34(2,28)29/h3-8,13-14H,9-12H2,1-2H3,(H,23,24,26)
InChIKeyHCRFUZSCERDWHP-UHFFFAOYSA-N
MW537.64 g/mol
LogP2.53
Rot. Bonds6

About methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 16828350) has the molecular formula C22H23N3O7S3 and a molecular weight of 537.64 g/mol. Its IUPAC name is methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID16828350
Molecular FormulaC22H23N3O7S3
Molecular Weight537.64 g/mol
Exact Mass537.07
IUPAC Namemethyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4S(C)(=O)=O)CC3)sc2c1
InChIInChI=1S/C22H23N3O7S3/c1-32-21(27)15-7-8-16-17(13-15)33-22(23-16)24-20(26)14-9-11-25(12-10-14)35(30,31)19-6-4-3-5-18(19)34(2,28)29/h3-8,13-14H,9-12H2,1-2H3,(H,23,24,26)
InChIKeyHCRFUZSCERDWHP-UHFFFAOYSA-N
XLogP2.53
TPSA139.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16934254
1-(2-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 26909695
N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828311
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828358
ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934302
N-(6-methyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19582082
N-(6-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3242369
N-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831825
N-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830572
1-(4-methoxyphenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16831909
N-(6-methyl-2-pyridinyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935097
methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16827538

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (CID 16828350) is methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4S(C)(=O)=O)CC3)sc2c1.
What is the InChIKey of methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is HCRFUZSCERDWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S3/c1-32-21(27)15-7-8-16-17(13-15)33-22(23-16)24-20(26)14-9-11-25(12-10-14)35(30,31)19-6-4-3-5-18(19)34(2,28)29/h3-8,13-14H,9-12H2,1-2H3,(H,23,24,26).
What are the key properties of methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16828350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).