N-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide

C31H24N2O4S2 — CID 134865952

IUPACN-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c2c1C2(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H24N2O4S2/c34-38(35,25-17-9-3-10-18-25)32-27-21-22-28(33-39(36,37)26-19-11-4-12-20-26)30-29(27)31(30,23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-22,32-33H
InChIKeyFRXFKTSKSAXQFF-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.98
Rot. Bonds8

About N-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide

N-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide (PubChem CID 134865952) has the molecular formula C31H24N2O4S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide
PubChem CID134865952
Molecular FormulaC31H24N2O4S2
Molecular Weight552.68 g/mol
Exact Mass552.12
IUPAC NameN-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c2c1C2(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H24N2O4S2/c34-38(35,25-17-9-3-10-18-25)32-27-21-22-28(33-39(36,37)26-19-11-4-12-20-26)30-29(27)31(30,23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-22,32-33H
InChIKeyFRXFKTSKSAXQFF-UHFFFAOYSA-N
XLogP5.98
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Related Compounds

N,N'-(2-Methyl-1,4-phenylene)bis(benzenesulfonamide)
CID 261836
4',4'''-Bi[benzenesulfonanilide]
CID 231867
N,N'-(3,3'-dimethylbiphenyl-4,4'-diyl)dibenzenesulfonamide
CID 232092
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
N,N'-(naphthalene-1,5-diyl)bis(4-methylbenzenesulfonamide)
CID 286383
N-1-naphthyl-4-[(phenylsulfonyl)amino]benzenesulfonamide
CID 1329834
N,N'-1,4-naphthalenediylbis(4-methylbenzenesulfonamide)
CID 1381629
4-fluoro-N-[4-[(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 122194683
N,N'-1,4-naphthalenediyldibenzenesulfonamide
CID 286388
4-phenyl-N-[4-[[4-[(4-phenylphenyl)sulfonylamino]phenyl]diselanyl]phenyl]benzenesulfonamide
CID 76332243
N,N'-([1,1':4',1''-terphenyl]-2,2''-diyl)bis(4-methylbenzenesulfonamide)
CID 67958905
N-[4-(benzenesulfonamido)-5,5,8,8-tetramethyl-1-naphthyl]benzenesulfonamide
CID 286385

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide?
The IUPAC name of N-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide (CID 134865952) is N-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide.
What is the SMILES notation for N-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide?
The canonical SMILES for N-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide is O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c2c1C2(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide?
The InChIKey is FRXFKTSKSAXQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O4S2/c34-38(35,25-17-9-3-10-18-25)32-27-21-22-28(33-39(36,37)26-19-11-4-12-20-26)30-29(27)31(30,23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-22,32-33H.
What are the key properties of N-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide?
N-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide has a molecular weight of 552.68 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzenesulfonamido)-7,7-diphenyl-2-bicyclo[4.1.0]hepta-1,3,5-trienyl]benzenesulfonamide is sourced from PubChem (CID 134865952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).