N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide

C28H28N2O6S3 — CID 160503977

IUPACN-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3cccc(S(=O)(=O)Nc4ccc(CC)cc4)c3)c2)cc1
InChIInChI=1S/C28H28N2O6S3/c1-3-21-11-15-23(16-12-21)29-38(33,34)27-9-5-7-25(19-27)37(31,32)26-8-6-10-28(20-26)39(35,36)30-24-17-13-22(4-2)14-18-24/h5-20,29-30H,3-4H2,1-2H3
InChIKeyDIOVQBFFKPPEMA-UHFFFAOYSA-N
MW584.74 g/mol
LogP5.25
Rot. Bonds10

About N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide

N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide (PubChem CID 160503977) has the molecular formula C28H28N2O6S3 and a molecular weight of 584.74 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
PubChem CID160503977
Molecular FormulaC28H28N2O6S3
Molecular Weight584.74 g/mol
Exact Mass584.11
IUPAC NameN-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
SMILESCCc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3cccc(S(=O)(=O)Nc4ccc(CC)cc4)c3)c2)cc1
InChIInChI=1S/C28H28N2O6S3/c1-3-21-11-15-23(16-12-21)29-38(33,34)27-9-5-7-25(19-27)37(31,32)26-8-6-10-28(20-26)39(35,36)30-24-17-13-22(4-2)14-18-24/h5-20,29-30H,3-4H2,1-2H3
InChIKeyDIOVQBFFKPPEMA-UHFFFAOYSA-N
XLogP5.25
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(4-ethylphenyl)benzene-1,3-disulfonamide
CID 31065784
N-(4-ethylphenyl)-3-(4-fluorophenyl)benzenesulfonamide
CID 71211560
4-ethyl-N-(4-iodophenyl)benzenesulfonamide
CID 1305687
N-cyclopropyl-3-[(4-ethylphenyl)sulfamoyl]benzamide
CID 109062324
N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839
N-(3-methylphenyl)-3-[3-[(3-methylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide
CID 3091379
1-(benzenesulfonyl)-N-(4-ethylphenyl)pyrrole-3-sulfonamide
CID 17247601
N-[(2R)-butan-2-yl]-3-[(4-ethylphenyl)sulfonylamino]benzenesulfonamide
CID 124587750
4-ethyl-N-[4-[4-[(4-ethylphenyl)sulfonylamino]phenoxy]phenyl]benzenesulfonamide
CID 25047818
N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 114296663
3-(aminomethyl)-N-(4-ethylphenyl)-4-methylbenzenesulfonamide
CID 107236787
4-(2-chloroethyl)-N-(4-ethylphenyl)benzenesulfonamide
CID 28719478

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide (CID 160503977) is N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide is CCc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3cccc(S(=O)(=O)Nc4ccc(CC)cc4)c3)c2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide?
The InChIKey is DIOVQBFFKPPEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S3/c1-3-21-11-15-23(16-12-21)29-38(33,34)27-9-5-7-25(19-27)37(31,32)26-8-6-10-28(20-26)39(35,36)30-24-17-13-22(4-2)14-18-24/h5-20,29-30H,3-4H2,1-2H3.
What are the key properties of N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide?
N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide has a molecular weight of 584.74 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-[3-[(4-ethylphenyl)sulfamoyl]phenyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 160503977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).