5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide

C42H70Br2N2O4S2 — CID 69025623

IUPAC5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)S(=O)(=O)c1cc(Br)ccc1-c1ccc(Br)cc1S(N)(=O)=O
InChIInChI=1S/C42H70Br2N2O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-46(34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52(49,50)42-36-38(44)30-32-40(42)39-31-29-37(43)35-41(39)51(45,47)48/h29-32,35-36H,3-28,33-34H2,1-2H3,(H2,45,47,48)
InChIKeyNFMSZNVXFBBHMM-UHFFFAOYSA-N
MW890.97 g/mol
LogP13.70
Rot. Bonds32

About 5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide

5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide (PubChem CID 69025623) has the molecular formula C42H70Br2N2O4S2 and a molecular weight of 890.97 g/mol. Its IUPAC name is 5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide
PubChem CID69025623
Molecular FormulaC42H70Br2N2O4S2
Molecular Weight890.97 g/mol
Exact Mass888.31
IUPAC Name5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)S(=O)(=O)c1cc(Br)ccc1-c1ccc(Br)cc1S(N)(=O)=O
InChIInChI=1S/C42H70Br2N2O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-46(34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52(49,50)42-36-38(44)30-32-40(42)39-31-29-37(43)35-41(39)51(45,47)48/h29-32,35-36H,3-28,33-34H2,1-2H3,(H2,45,47,48)
InChIKeyNFMSZNVXFBBHMM-UHFFFAOYSA-N
XLogP13.70
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.97
LogP ≤ 513.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[4-bromo-2-(dibutylsulfamoyl)phenyl]benzenesulfonamide
CID 66619210
2-[2-[bis(2-methylpropyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide
CID 66619301
2-amino-5-bromo-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111458
2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide
CID 87764272
2-[butyl-(2,4-dibromophenyl)sulfonylamino]acetamide
CID 47318380
4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide
CID 3592900
5-bromo-2-chloro-N-hexyl-N-(2-hydroxyethyl)pyridine-3-sulfonamide
CID 61299294
2,5-dibromo-N-butyl-N-methylbenzenesulfonamide
CID 43845506
5-bromo-2-methoxy-N,N-dipropylbenzenesulfonamide
CID 7749525
4-amino-2-bromo-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111455
2-[(2,5-dibromophenyl)sulfonyl-propylamino]-N'-hydroxyethanimidamide
CID 76927504
2-amino-5-bromo-N,N-dibutyl-4-fluorobenzenesulfonamide
CID 106491360

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide (CID 69025623) is 5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide is CCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)S(=O)(=O)c1cc(Br)ccc1-c1ccc(Br)cc1S(N)(=O)=O.
What is the InChIKey of 5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide?
The InChIKey is NFMSZNVXFBBHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70Br2N2O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-46(34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52(49,50)42-36-38(44)30-32-40(42)39-31-29-37(43)35-41(39)51(45,47)48/h29-32,35-36H,3-28,33-34H2,1-2H3,(H2,45,47,48).
What are the key properties of 5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide?
5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide has a molecular weight of 890.97 g/mol, XLogP of 13.70, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-bromo-2-[di(pentadecyl)sulfamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 69025623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).