CID 46926002

C23H30N4O8S2 — CID 46926002

IUPAC—
SMILESCOc1ccc([S+](=O)([O-])N2CCCN([S+](=O)([O-])c3ccc(OC)c(NC(C)=O)c3)CC2)cc1NC(C)=O
InChIInChI=1S/C23H30N4O8S2/c1-16(28)24-20-14-18(6-8-22(20)34-3)36(30,31)26-10-5-11-27(13-12-26)37(32,33)19-7-9-23(35-4)21(15-19)25-17(2)29/h6-9,14-15H,5,10-13H2,1-4H3,(H2-2,24,25,28,29,30,31,32,33)
InChIKeyNYWRBAIQTTVESS-UHFFFAOYSA-N
MW554.65 g/mol
LogP2.14
Rot. Bonds8

About CID 46926002

CID 46926002 (PubChem CID 46926002) has the molecular formula C23H30N4O8S2 and a molecular weight of 554.65 g/mol.

Molecular Properties

Compound NameCID 46926002
PubChem CID46926002
Molecular FormulaC23H30N4O8S2
Molecular Weight554.65 g/mol
Exact Mass554.15
IUPAC Name—
SMILESCOc1ccc([S+](=O)([O-])N2CCCN([S+](=O)([O-])c3ccc(OC)c(NC(C)=O)c3)CC2)cc1NC(C)=O
InChIInChI=1S/C23H30N4O8S2/c1-16(28)24-20-14-18(6-8-22(20)34-3)36(30,31)26-10-5-11-27(13-12-26)37(32,33)19-7-9-23(35-4)21(15-19)25-17(2)29/h6-9,14-15H,5,10-13H2,1-4H3,(H2-2,24,25,28,29,30,31,32,33)
InChIKeyNYWRBAIQTTVESS-UHFFFAOYSA-N
XLogP2.14
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
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N-(2,4,5-trimethoxyphenyl)acetamide
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N-(2-methoxy-5-nitrophenyl)pyrrolidine-1-carboxamide
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methyl 4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
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N-[5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of CID 46926002?
The IUPAC name of CID 46926002 (CID 46926002) is not available.
What is the SMILES notation for CID 46926002?
The canonical SMILES for CID 46926002 is COc1ccc([S+](=O)([O-])N2CCCN([S+](=O)([O-])c3ccc(OC)c(NC(C)=O)c3)CC2)cc1NC(C)=O.
What is the InChIKey of CID 46926002?
The InChIKey is NYWRBAIQTTVESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O8S2/c1-16(28)24-20-14-18(6-8-22(20)34-3)36(30,31)26-10-5-11-27(13-12-26)37(32,33)19-7-9-23(35-4)21(15-19)25-17(2)29/h6-9,14-15H,5,10-13H2,1-4H3,(H2-2,24,25,28,29,30,31,32,33).
What are the key properties of CID 46926002?
CID 46926002 has a molecular weight of 554.65 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46926002 is sourced from PubChem (CID 46926002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).