(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate

C23H19N3O6S — CID 10647871

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate
SMILESO=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)Nc1ccccc1
InChIInChI=1S/C23H19N3O6S/c27-21-19-8-4-5-9-20(19)33(30,31)26(21)15-32-22(28)17-12-10-16(11-13-17)14-24-23(29)25-18-6-2-1-3-7-18/h1-13H,14-15H2,(H2,24,25,29)
InChIKeyMMYBWDFBCFGBTQ-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.97
Rot. Bonds6

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate (PubChem CID 10647871) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate
PubChem CID10647871
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate
SMILESO=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)Nc1ccccc1
InChIInChI=1S/C23H19N3O6S/c27-21-19-8-4-5-9-20(19)33(30,31)26(21)15-32-22(28)17-12-10-16(11-13-17)14-24-23(29)25-18-6-2-1-3-7-18/h1-13H,14-15H2,(H2,24,25,29)
InChIKeyMMYBWDFBCFGBTQ-UHFFFAOYSA-N
XLogP2.97
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
methyl 3-{[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]amino}-4-methylbenzoate
CID 1085631
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-[[(2-phenylacetyl)amino]methyl]benzoate
CID 10504321
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 10504894
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(2-phenylethylcarbamoyl)benzoate
CID 10528106
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(benzylcarbamoylamino)benzoate
CID 10624038
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(phenylmethoxycarbonylamino)benzoate
CID 10695507
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 4-(3-phenylpropanoylamino)benzoate
CID 10790297
methyl 2-{[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]amino}benzoate
CID 1082880
Methyl 4-[[[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoyl]amino]methyl]benzoate
CID 24982113
3-{4-[3-(3-Fluoro-phenyl)-ureido]-piperidine-1-sulfonyl}-benzoic acid methyl ester
CID 647747
Methyl 4-methyl-3-[(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate (CID 10647871) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate is O=C(NCc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)Nc1ccccc1.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate?
The InChIKey is MMYBWDFBCFGBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S/c27-21-19-8-4-5-9-20(19)33(30,31)26(21)15-32-22(28)17-12-10-16(11-13-17)14-24-23(29)25-18-6-2-1-3-7-18/h1-13H,14-15H2,(H2,24,25,29).
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate has a molecular weight of 465.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 4-[(phenylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 10647871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).