N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide

C21H27BrN6O5S — CID 118267393

About N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide

N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide (PubChem CID 118267393) has the molecular formula C21H27BrN6O5S and a molecular weight of 555.46 g/mol. Its IUPAC name is N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide
• PubChem CID: 118267393
• Molecular Formula: C21H27BrN6O5S
• Molecular Weight: 555.46 g/mol
• Exact Mass: 554.09
• IUPAC Name: N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide
• SMILES: COC[C@H]1CN(Cc2cn[nH]n2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1ccc(NC(C)=O)c(Br)c1
• InChI: InChI=1S/C21H27BrN6O5S/c1-13(29)24-18-7-6-16(8-17(18)22)34(31,32)28-19-4-3-5-20(28)21(30)27(10-14(19)12-33-2)11-15-9-23-26-25-15/h6-9,14,19-20H,3-5,10-12H2,1-2H3,(H,24,29)(H,23,25,26)/t14-,19+,20?/m1/s1
• InChIKey: VTNPOZPOSJGRAB-CSXXPUDCSA-N
• XLogP: 1.74
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide?

The IUPAC name of N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide (CID 118267393) is N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide.

What is the SMILES notation for N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide?

The canonical SMILES for N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide is COC[C@H]1CN(Cc2cn[nH]n2)C(=O)C2CCC[C@@H]1N2S(=O)(=O)c1ccc(NC(C)=O)c(Br)c1.

What is the InChIKey of N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide?

The InChIKey is VTNPOZPOSJGRAB-CSXXPUDCSA-N. The full InChI is InChI=1S/C21H27BrN6O5S/c1-13(29)24-18-7-6-16(8-17(18)22)34(31,32)28-19-4-3-5-20(28)21(30)27(10-14(19)12-33-2)11-15-9-23-26-25-15/h6-9,14,19-20H,3-5,10-12H2,1-2H3,(H,24,29)(H,23,25,26)/t14-,19+,20?/m1/s1.

What are the key properties of N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide?

N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide has a molecular weight of 555.46 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-bromo-4-[[(5S,6S)-5-(methoxymethyl)-2-oxo-3-(2H-triazol-4-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 118267393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).