5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide

C19H22ClN3O8S — CID 91010452

IUPAC5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)NC1CS(=O)(=O)CCN(CC(=O)NC2CC(=O)OC2O)C1=O
InChIInChI=1S/C19H22ClN3O8S/c1-10-2-3-11(20)6-12(10)17(26)22-14-9-32(29,30)5-4-23(18(14)27)8-15(24)21-13-7-16(25)31-19(13)28/h2-3,6,13-14,19,28H,4-5,7-9H2,1H3,(H,21,24)(H,22,26)
InChIKeyROPLPTRDECGCLU-UHFFFAOYSA-N
MW487.92 g/mol
LogP-1.25
Rot. Bonds5

About 5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide

5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide (PubChem CID 91010452) has the molecular formula C19H22ClN3O8S and a molecular weight of 487.92 g/mol. Its IUPAC name is 5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide
PubChem CID91010452
Molecular FormulaC19H22ClN3O8S
Molecular Weight487.92 g/mol
Exact Mass487.08
IUPAC Name5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)NC1CS(=O)(=O)CCN(CC(=O)NC2CC(=O)OC2O)C1=O
InChIInChI=1S/C19H22ClN3O8S/c1-10-2-3-11(20)6-12(10)17(26)22-14-9-32(29,30)5-4-23(18(14)27)8-15(24)21-13-7-16(25)31-19(13)28/h2-3,6,13-14,19,28H,4-5,7-9H2,1H3,(H,21,24)(H,22,26)
InChIKeyROPLPTRDECGCLU-UHFFFAOYSA-N
XLogP-1.25
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide with MolForge

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Related Compounds

N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(2-methylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide
CID 90702440
N-[(3S)-5-benzoyl-1-[2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-2-oxo-1,5-diazocan-3-yl]naphthalene-2-carboxamide
CID 11713799
(3S,6S,10aS)-6-[(5-chloro-2-methylbenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91172166
N-(2-hydroxy-5-oxooxolan-3-yl)-2-(7-oxo-5,6-dihydro-2H-azepin-1-yl)acetamide
CID 173190712
5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide
CID 55042392
5-chloro-N-cyclopropyl-2-methylbenzamide;5-chloro-2-methylbenzoic acid
CID 159378418
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-[[(4-methylsulfonylphenyl)methylamino]methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide
CID 91359303
5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide
CID 63917316
5-chloro-N-cyclohexyl-2-methylbenzamide
CID 83407385
N-[1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide
CID 91440422
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methyl-N-(oxan-4-yl)benzamide
CID 70845852

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide?
The IUPAC name of 5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide (CID 91010452) is 5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide.
What is the SMILES notation for 5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide?
The canonical SMILES for 5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide is Cc1ccc(Cl)cc1C(=O)NC1CS(=O)(=O)CCN(CC(=O)NC2CC(=O)OC2O)C1=O.
What is the InChIKey of 5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide?
The InChIKey is ROPLPTRDECGCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O8S/c1-10-2-3-11(20)6-12(10)17(26)22-14-9-32(29,30)5-4-23(18(14)27)8-15(24)21-13-7-16(25)31-19(13)28/h2-3,6,13-14,19,28H,4-5,7-9H2,1H3,(H,21,24)(H,22,26).
What are the key properties of 5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide?
5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide has a molecular weight of 487.92 g/mol, XLogP of -1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]-2-methylbenzamide is sourced from PubChem (CID 91010452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).