4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid

C27H37NO11S2 — CID 22354478

IUPAC4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1c(C)c(OC(=O)c2c(C)c(C)c(OCCCN(S(C)(=O)=O)S(C)(=O)=O)c(C)c2OC)c(C)c(C)c1C(=O)O
InChIInChI=1S/C27H37NO11S2/c1-14-17(4)23(19(6)24(36-7)20(14)26(29)30)39-27(31)21-15(2)16(3)22(18(5)25(21)37-8)38-13-11-12-28(40(9,32)33)41(10,34)35/h11-13H2,1-10H3,(H,29,30)
InChIKeyMCMXUPDVWQPAQX-UHFFFAOYSA-N
MW615.72 g/mol
LogP3.46
Rot. Bonds12

About 4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid

4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (PubChem CID 22354478) has the molecular formula C27H37NO11S2 and a molecular weight of 615.72 g/mol. Its IUPAC name is 4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.

Molecular Properties

Compound Name4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
PubChem CID22354478
Molecular FormulaC27H37NO11S2
Molecular Weight615.72 g/mol
Exact Mass615.18
IUPAC Name4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1c(C)c(OC(=O)c2c(C)c(C)c(OCCCN(S(C)(=O)=O)S(C)(=O)=O)c(C)c2OC)c(C)c(C)c1C(=O)O
InChIInChI=1S/C27H37NO11S2/c1-14-17(4)23(19(6)24(36-7)20(14)26(29)30)39-27(31)21-15(2)16(3)22(18(5)25(21)37-8)38-13-11-12-28(40(9,32)33)41(10,34)35/h11-13H2,1-10H3,(H,29,30)
InChIKeyMCMXUPDVWQPAQX-UHFFFAOYSA-N
XLogP3.46
TPSA162.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.72
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
The IUPAC name of 4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (CID 22354478) is 4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.
What is the SMILES notation for 4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
The canonical SMILES for 4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is COc1c(C)c(OC(=O)c2c(C)c(C)c(OCCCN(S(C)(=O)=O)S(C)(=O)=O)c(C)c2OC)c(C)c(C)c1C(=O)O.
What is the InChIKey of 4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
The InChIKey is MCMXUPDVWQPAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO11S2/c1-14-17(4)23(19(6)24(36-7)20(14)26(29)30)39-27(31)21-15(2)16(3)22(18(5)25(21)37-8)38-13-11-12-28(40(9,32)33)41(10,34)35/h11-13H2,1-10H3,(H,29,30).
What are the key properties of 4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid has a molecular weight of 615.72 g/mol, XLogP of 3.46, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[bis(methylsulfonyl)amino]propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 22354478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).