CID 175776546

C28H26N2NaO6S — CID 175776546

IUPAC—
SMILESCCc1cn(S(=O)(=O)NC(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1-c1ccccc1.[Na]
InChIInChI=1S/C28H26N2O6S.Na/c1-2-23-18-30(37(33,34)29-28(32)36-20-22-14-8-4-9-15-22)26(25(23)24-16-10-5-11-17-24)27(31)35-19-21-12-6-3-7-13-21;/h3-18H,2,19-20H2,1H3,(H,29,32);
InChIKeyVKGUGSSCUHLDNW-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.71
Rot. Bonds9

About CID 175776546

CID 175776546 (PubChem CID 175776546) has the molecular formula C28H26N2NaO6S and a molecular weight of 541.58 g/mol.

Molecular Properties

Compound NameCID 175776546
PubChem CID175776546
Molecular FormulaC28H26N2NaO6S
Molecular Weight541.58 g/mol
Exact Mass541.14
IUPAC Name—
SMILESCCc1cn(S(=O)(=O)NC(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1-c1ccccc1.[Na]
InChIInChI=1S/C28H26N2O6S.Na/c1-2-23-18-30(37(33,34)29-28(32)36-20-22-14-8-4-9-15-22)26(25(23)24-16-10-5-11-17-24)27(31)35-19-21-12-6-3-7-13-21;/h3-18H,2,19-20H2,1H3,(H,29,32);
InChIKeyVKGUGSSCUHLDNW-UHFFFAOYSA-N
XLogP4.71
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 67966725
CID 67966725
[3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
CID 175395878
benzyl N-(methoxycarbonylamino)carbamate
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ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 175776546?
The IUPAC name of CID 175776546 (CID 175776546) is not available.
What is the SMILES notation for CID 175776546?
The canonical SMILES for CID 175776546 is CCc1cn(S(=O)(=O)NC(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1-c1ccccc1.[Na].
What is the InChIKey of CID 175776546?
The InChIKey is VKGUGSSCUHLDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S.Na/c1-2-23-18-30(37(33,34)29-28(32)36-20-22-14-8-4-9-15-22)26(25(23)24-16-10-5-11-17-24)27(31)35-19-21-12-6-3-7-13-21;/h3-18H,2,19-20H2,1H3,(H,29,32);.
What are the key properties of CID 175776546?
CID 175776546 has a molecular weight of 541.58 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175776546 is sourced from PubChem (CID 175776546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).