[2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid

C30H22N2O11S2 — CID 88908402

IUPAC[2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid
SMILESCOc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C)c(S(=O)(=O)OC)c2)C4=O)cc1CS(=O)(=O)O
InChIInChI=1S/C30H22N2O11S2/c1-15-4-5-18(13-24(15)45(40,41)43-3)32-29(35)21-9-7-19-25-20(8-10-22(26(21)25)30(32)36)28(34)31(27(19)33)17-6-11-23(42-2)16(12-17)14-44(37,38)39/h4-13H,14H2,1-3H3,(H,37,38,39)
InChIKeyBTJIRMZTEFLXAZ-UHFFFAOYSA-N
MW650.64 g/mol
LogP3.48
Rot. Bonds7

About [2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid

[2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid (PubChem CID 88908402) has the molecular formula C30H22N2O11S2 and a molecular weight of 650.64 g/mol. Its IUPAC name is [2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid
PubChem CID88908402
Molecular FormulaC30H22N2O11S2
Molecular Weight650.64 g/mol
Exact Mass650.07
IUPAC Name[2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid
SMILESCOc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C)c(S(=O)(=O)OC)c2)C4=O)cc1CS(=O)(=O)O
InChIInChI=1S/C30H22N2O11S2/c1-15-4-5-18(13-24(15)45(40,41)43-3)32-29(35)21-9-7-19-25-20(8-10-22(26(21)25)30(32)36)28(34)31(27(19)33)17-6-11-23(42-2)16(12-17)14-44(37,38)39/h4-13H,14H2,1-3H3,(H,37,38,39)
InChIKeyBTJIRMZTEFLXAZ-UHFFFAOYSA-N
XLogP3.48
TPSA181.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.64
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid?
The IUPAC name of [2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid (CID 88908402) is [2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid.
What is the SMILES notation for [2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid?
The canonical SMILES for [2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid is COc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccc(C)c(S(=O)(=O)OC)c2)C4=O)cc1CS(=O)(=O)O.
What is the InChIKey of [2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid?
The InChIKey is BTJIRMZTEFLXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O11S2/c1-15-4-5-18(13-24(15)45(40,41)43-3)32-29(35)21-9-7-19-25-20(8-10-22(26(21)25)30(32)36)28(34)31(27(19)33)17-6-11-23(42-2)16(12-17)14-44(37,38)39/h4-13H,14H2,1-3H3,(H,37,38,39).
What are the key properties of [2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid?
[2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid has a molecular weight of 650.64 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[13-(3-methoxysulfonyl-4-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]methanesulfonic acid is sourced from PubChem (CID 88908402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).