[(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate

C20H21N3O8S2 — CID 98556680

IUPAC[(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC12C3C4C5[C@@H]4[C@H](n4c(=O)n(-c6ccccc6)c(=O)n4[C@@H]51)[C@]32COS(C)(=O)=O
InChIInChI=1S/C20H21N3O8S2/c1-32(26,27)30-8-19-14-11-12-13(11)16(20(14,19)9-31-33(2,28)29)23-18(25)21(10-6-4-3-5-7-10)17(24)22(23)15(12)19/h3-7,11-16H,8-9H2,1-2H3/t11?,12-,13?,14?,15+,16+,19+,20?/m1/s1
InChIKeyKYFDQYLNKXMIOW-KUPQMRRFSA-N
MW495.54 g/mol
LogP-0.66
Rot. Bonds7

About [(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate

[(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate (PubChem CID 98556680) has the molecular formula C20H21N3O8S2 and a molecular weight of 495.54 g/mol. Its IUPAC name is [(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate
PubChem CID98556680
Molecular FormulaC20H21N3O8S2
Molecular Weight495.54 g/mol
Exact Mass495.08
IUPAC Name[(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC12C3C4C5[C@@H]4[C@H](n4c(=O)n(-c6ccccc6)c(=O)n4[C@@H]51)[C@]32COS(C)(=O)=O
InChIInChI=1S/C20H21N3O8S2/c1-32(26,27)30-8-19-14-11-12-13(11)16(20(14,19)9-31-33(2,28)29)23-18(25)21(10-6-4-3-5-7-10)17(24)22(23)15(12)19/h3-7,11-16H,8-9H2,1-2H3/t11?,12-,13?,14?,15+,16+,19+,20?/m1/s1
InChIKeyKYFDQYLNKXMIOW-KUPQMRRFSA-N
XLogP-0.66
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate?
The IUPAC name of [(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate (CID 98556680) is [(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate.
What is the SMILES notation for [(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate?
The canonical SMILES for [(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate is CS(=O)(=O)OCC12C3C4C5[C@@H]4[C@H](n4c(=O)n(-c6ccccc6)c(=O)n4[C@@H]51)[C@]32COS(C)(=O)=O.
What is the InChIKey of [(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate?
The InChIKey is KYFDQYLNKXMIOW-KUPQMRRFSA-N. The full InChI is InChI=1S/C20H21N3O8S2/c1-32(26,27)30-8-19-14-11-12-13(11)16(20(14,19)9-31-33(2,28)29)23-18(25)21(10-6-4-3-5-7-10)17(24)22(23)15(12)19/h3-7,11-16H,8-9H2,1-2H3/t11?,12-,13?,14?,15+,16+,19+,20?/m1/s1.
What are the key properties of [(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate?
[(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate has a molecular weight of 495.54 g/mol, XLogP of -0.66, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate is sourced from PubChem (CID 98556680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).