[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate

C27H28N3O4S+ — CID 4049094

IUPAC[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2C[NH+]2CCCCC2)cc1
InChIInChI=1S/C27H27N3O4S/c1-19-9-11-20(12-10-19)27(31)34-24-14-13-22(17-21(24)18-30-15-5-2-6-16-30)28-26-23-7-3-4-8-25(23)35(32,33)29-26/h3-4,7-14,17H,2,5-6,15-16,18H2,1H3,(H,28,29)/p+1
InChIKeyNDKAUZRJEQJDDE-UHFFFAOYSA-O
MW490.61 g/mol
LogP3.34
Rot. Bonds5

About [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate

[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate (PubChem CID 4049094) has the molecular formula C27H28N3O4S+ and a molecular weight of 490.61 g/mol. Its IUPAC name is [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate
PubChem CID4049094
Molecular FormulaC27H28N3O4S+
Molecular Weight490.61 g/mol
Exact Mass490.18
IUPAC Name[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2C[NH+]2CCCCC2)cc1
InChIInChI=1S/C27H27N3O4S/c1-19-9-11-20(12-10-19)27(31)34-24-14-13-22(17-21(24)18-30-15-5-2-6-16-30)28-26-23-7-3-4-8-25(23)35(32,33)29-26/h3-4,7-14,17H,2,5-6,15-16,18H2,1H3,(H,28,29)/p+1
InChIKeyNDKAUZRJEQJDDE-UHFFFAOYSA-O
XLogP3.34
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride
CID 21214643
[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 4-methylbenzoate
CID 1007502
[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 3-nitrobenzoate;hydrochloride
CID 17386130
2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30391528
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
(3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 47590217
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 31670648
[5-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-hydroxyphenyl]methyl-diethylazanium
CID 6969740
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate
CID 21213642
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30427705
N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide
CID 51932141
(2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 56512360

Frequently Asked Questions

What is the IUPAC name of [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate (CID 4049094) is [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2C[NH+]2CCCCC2)cc1.
What is the InChIKey of [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate?
The InChIKey is NDKAUZRJEQJDDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N3O4S/c1-19-9-11-20(12-10-19)27(31)34-24-14-13-22(17-21(24)18-30-15-5-2-6-16-30)28-26-23-7-3-4-8-25(23)35(32,33)29-26/h3-4,7-14,17H,2,5-6,15-16,18H2,1H3,(H,28,29)/p+1.
What are the key properties of [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate?
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate has a molecular weight of 490.61 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-(piperidin-1-ium-1-ylmethyl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 4049094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).