N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide

C21H25Cl2N3O5S — CID 118257757

About N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide

N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide (PubChem CID 118257757) has the molecular formula C21H25Cl2N3O5S and a molecular weight of 502.42 g/mol. Its IUPAC name is N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide
• PubChem CID: 118257757
• Molecular Formula: C21H25Cl2N3O5S
• Molecular Weight: 502.42 g/mol
• Exact Mass: 501.09
• IUPAC Name: N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide
• SMILES: C#CCN1C[C@H](COC)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)c(NC(C)=O)c(Cl)c1
• InChI: InChI=1S/C21H25Cl2N3O5S/c1-4-8-25-11-14(12-31-3)18-6-5-7-19(21(25)28)26(18)32(29,30)15-9-16(22)20(17(23)10-15)24-13(2)27/h1,9-10,14,18-19H,5-8,11-12H2,2-3H3,(H,24,27)/t14-,18-,19+/m1/s1
• InChIKey: XKROFTRNGOTTDP-ZMYBRWDISA-N
• XLogP: 2.60
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide?

The IUPAC name of N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide (CID 118257757) is N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide.

What is the SMILES notation for N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide?

The canonical SMILES for N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide is C#CCN1C[C@H](COC)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)c(NC(C)=O)c(Cl)c1.

What is the InChIKey of N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide?

The InChIKey is XKROFTRNGOTTDP-ZMYBRWDISA-N. The full InChI is InChI=1S/C21H25Cl2N3O5S/c1-4-8-25-11-14(12-31-3)18-6-5-7-19(21(25)28)26(18)32(29,30)15-9-16(22)20(17(23)10-15)24-13(2)27/h1,9-10,14,18-19H,5-8,11-12H2,2-3H3,(H,24,27)/t14-,18-,19+/m1/s1.

What are the key properties of N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide?

N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide has a molecular weight of 502.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 118257757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).