1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide

C24H34N2O8S2 — CID 87730177

IUPAC1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)C1(S(=O)(=O)N(CC2CO2)CC2CO2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C24H34N2O8S2/c1-31-14-12-25(13-15-32-2)35(27,28)24(10-8-21(9-11-24)20-6-4-3-5-7-20)36(29,30)26(16-22-18-33-22)17-23-19-34-23/h3-10,22-23H,11-19H2,1-2H3
InChIKeyFXEJBPKMECOCRI-UHFFFAOYSA-N
MW542.68 g/mol
LogP1.08
Rot. Bonds15

About 1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide

1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide (PubChem CID 87730177) has the molecular formula C24H34N2O8S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide.

Molecular Properties

Compound Name1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide
PubChem CID87730177
Molecular FormulaC24H34N2O8S2
Molecular Weight542.68 g/mol
Exact Mass542.18
IUPAC Name1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)C1(S(=O)(=O)N(CC2CO2)CC2CO2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C24H34N2O8S2/c1-31-14-12-25(13-15-32-2)35(27,28)24(10-8-21(9-11-24)20-6-4-3-5-7-20)36(29,30)26(16-22-18-33-22)17-23-19-34-23/h3-10,22-23H,11-19H2,1-2H3
InChIKeyFXEJBPKMECOCRI-UHFFFAOYSA-N
XLogP1.08
TPSA118.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate
CID 87814814
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611
N,1-dimethyl-4-phenylcyclohexa-2,4-diene-1-sulfonamide
CID 175218489
5-[1-[bis(2-methoxyethyl)sulfamoylamino]-2-methylpropyl]-3-phenyl-1,2,4-oxadiazole
CID 47079198
4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid
CID 88525884
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene
CID 67804907
1-(dimethylamino)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde
CID 142770895
4-N-(2-methoxyethyl)-1-N-methyl-1-N-(oxiran-2-yl)-4-N-(oxiran-2-ylmethyl)benzene-1,4-diamine
CID 134566956
5-bromo-5-tert-butyl-2-phenylcyclohexa-1,3-diene
CID 170991905
N-(3-aminopropyl)-N-(2-methoxyethyl)-1-phenylmethanesulfonamide
CID 63287056

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide?
The IUPAC name of 1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide (CID 87730177) is 1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide.
What is the SMILES notation for 1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide?
The canonical SMILES for 1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide is COCCN(CCOC)S(=O)(=O)C1(S(=O)(=O)N(CC2CO2)CC2CO2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide?
The InChIKey is FXEJBPKMECOCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O8S2/c1-31-14-12-25(13-15-32-2)35(27,28)24(10-8-21(9-11-24)20-6-4-3-5-7-20)36(29,30)26(16-22-18-33-22)17-23-19-34-23/h3-10,22-23H,11-19H2,1-2H3.
What are the key properties of 1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide?
1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide has a molecular weight of 542.68 g/mol, XLogP of 1.08, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide is sourced from PubChem (CID 87730177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).