[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate

C17H22Cl2N2O7S2 — CID 6599296

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate (PubChem CID 6599296) has the molecular formula C17H22Cl2N2O7S2 and a molecular weight of 501.41 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate.

Molecular Properties

• Compound Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
• PubChem CID: 6599296
• Molecular Formula: C17H22Cl2N2O7S2
• Molecular Weight: 501.41 g/mol
• Exact Mass: 500.02
• IUPAC Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
• SMILES: CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c(Cl)cc1Cl
• InChI: InChI=1S/C17H22Cl2N2O7S2/c1-10(2)7-20-30(26,27)15-5-12(13(18)6-14(15)19)17(23)28-8-16(22)21-11-3-4-29(24,25)9-11/h5-6,10-11,20H,3-4,7-9H2,1-2H3,(H,21,22)/t11-/m0/s1
• InChIKey: AXECFAYKEOQFEV-NSHDSACASA-N
• XLogP: 1.39
• TPSA: 135.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?

The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate (CID 6599296) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate.

What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?

The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate is CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c(Cl)cc1Cl.

What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?

The InChIKey is AXECFAYKEOQFEV-NSHDSACASA-N. The full InChI is InChI=1S/C17H22Cl2N2O7S2/c1-10(2)7-20-30(26,27)15-5-12(13(18)6-14(15)19)17(23)28-8-16(22)21-11-3-4-29(24,25)9-11/h5-6,10-11,20H,3-4,7-9H2,1-2H3,(H,21,22)/t11-/m0/s1.

What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate?

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate has a molecular weight of 501.41 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate is sourced from PubChem (CID 6599296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).