[(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate

C16H22N2O11S3 — CID 10553854

IUPAC[(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
SMILESCc1ccc(S(=O)(=O)N=S2(=O)O[C@@H]3[C@@H](CO[C@@]4(COS(N)(=O)=O)OC(C)(C)O[C@@H]34)O2)cc1
InChIInChI=1S/C16H22N2O11S3/c1-10-4-6-11(7-5-10)30(19,20)18-32(23)27-12-8-24-16(9-25-31(17,21)22)14(13(12)28-32)26-15(2,3)29-16/h4-7,12-14H,8-9H2,1-3H3,(H2,17,21,22)/t12-,13-,14+,16+,32?/m1/s1
InChIKeyHTAPHPJVYGRPLT-QXDZJLDXSA-N
MW514.56 g/mol
LogP-0.14
Rot. Bonds5

About [(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate

[(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate (PubChem CID 10553854) has the molecular formula C16H22N2O11S3 and a molecular weight of 514.56 g/mol. Its IUPAC name is [(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
PubChem CID10553854
Molecular FormulaC16H22N2O11S3
Molecular Weight514.56 g/mol
Exact Mass514.04
IUPAC Name[(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
SMILESCc1ccc(S(=O)(=O)N=S2(=O)O[C@@H]3[C@@H](CO[C@@]4(COS(N)(=O)=O)OC(C)(C)O[C@@H]34)O2)cc1
InChIInChI=1S/C16H22N2O11S3/c1-10-4-6-11(7-5-10)30(19,20)18-32(23)27-12-8-24-16(9-25-31(17,21)22)14(13(12)28-32)26-15(2,3)29-16/h4-7,12-14H,8-9H2,1-3H3,(H2,17,21,22)/t12-,13-,14+,16+,32?/m1/s1
InChIKeyHTAPHPJVYGRPLT-QXDZJLDXSA-N
XLogP-0.14
TPSA179.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate?
The IUPAC name of [(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate (CID 10553854) is [(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate?
The canonical SMILES for [(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate is Cc1ccc(S(=O)(=O)N=S2(=O)O[C@@H]3[C@@H](CO[C@@]4(COS(N)(=O)=O)OC(C)(C)O[C@@H]34)O2)cc1.
What is the InChIKey of [(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate?
The InChIKey is HTAPHPJVYGRPLT-QXDZJLDXSA-N. The full InChI is InChI=1S/C16H22N2O11S3/c1-10-4-6-11(7-5-10)30(19,20)18-32(23)27-12-8-24-16(9-25-31(17,21)22)14(13(12)28-32)26-15(2,3)29-16/h4-7,12-14H,8-9H2,1-3H3,(H2,17,21,22)/t12-,13-,14+,16+,32?/m1/s1.
What are the key properties of [(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate?
[(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate has a molecular weight of 514.56 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate is sourced from PubChem (CID 10553854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).