N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide

C21H21N3O6S — CID 3163337

IUPACN-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C21H21N3O6S/c25-19(13-24-21(27)16-8-2-4-10-18(16)31(24,28)29)23-17-9-3-1-7-15(17)20(26)22-12-14-6-5-11-30-14/h1-4,7-10,14H,5-6,11-13H2,(H,22,26)(H,23,25)
InChIKeyKEJIKVYDIZSYAG-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.38
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide

N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide (PubChem CID 3163337) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide
PubChem CID3163337
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC NameN-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C21H21N3O6S/c25-19(13-24-21(27)16-8-2-4-10-18(16)31(24,28)29)23-17-9-3-1-7-15(17)20(26)22-12-14-6-5-11-30-14/h1-4,7-10,14H,5-6,11-13H2,(H,22,26)(H,23,25)
InChIKeyKEJIKVYDIZSYAG-UHFFFAOYSA-N
XLogP1.38
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide with MolForge

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Related Compounds

2-(3,3-diphenylpropanoylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41168092
2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]benzoic acid
CID 7471264
methyl 4-oxo-4-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 7248308
2-(3-cyclohexylpropanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17321079
oxolan-2-ylmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 16619890
N-(oxolan-2-ylmethyl)-2-[(1-phenylcyclopentanecarbonyl)amino]benzamide
CID 133262290
2-[(4-fluorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7378690
2-[(2-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935365
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46616572
N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]naphthalene-1-carboxamide
CID 1319633
2-ethyl-1,3-dioxo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]isoindole-5-carboxamide
CID 17361782
N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenoxybutanoylamino)benzamide
CID 41145376

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide (CID 3163337) is N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide is O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide?
The InChIKey is KEJIKVYDIZSYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c25-19(13-24-21(27)16-8-2-4-10-18(16)31(24,28)29)23-17-9-3-1-7-15(17)20(26)22-12-14-6-5-11-30-14/h1-4,7-10,14H,5-6,11-13H2,(H,22,26)(H,23,25).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide?
N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide has a molecular weight of 443.48 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzamide is sourced from PubChem (CID 3163337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).