5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide

C39H66N2O6S2 — CID 54011921

IUPAC5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide
SMILESCCCCCCCCOc1ccc(NS(=O)(=O)c2cc(C(C)(C)CCCCC)ccc2OCCCCCCCC)cc1S(=O)(=O)NCCC
InChIInChI=1S/C39H66N2O6S2/c1-7-11-14-16-18-21-29-46-35-25-23-33(39(5,6)27-20-13-9-3)31-37(35)49(44,45)41-34-24-26-36(47-30-22-19-17-15-12-8-2)38(32-34)48(42,43)40-28-10-4/h23-26,31-32,40-41H,7-22,27-30H2,1-6H3
InChIKeyBYDNLNAIOLRSON-UHFFFAOYSA-N
MW723.10 g/mol
LogP10.51
Rot. Bonds28

About 5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide

5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide (PubChem CID 54011921) has the molecular formula C39H66N2O6S2 and a molecular weight of 723.10 g/mol. Its IUPAC name is 5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide
PubChem CID54011921
Molecular FormulaC39H66N2O6S2
Molecular Weight723.10 g/mol
Exact Mass722.44
IUPAC Name5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide
SMILESCCCCCCCCOc1ccc(NS(=O)(=O)c2cc(C(C)(C)CCCCC)ccc2OCCCCCCCC)cc1S(=O)(=O)NCCC
InChIInChI=1S/C39H66N2O6S2/c1-7-11-14-16-18-21-29-46-35-25-23-33(39(5,6)27-20-13-9-3)31-37(35)49(44,45)41-34-24-26-36(47-30-22-19-17-15-12-8-2)38(32-34)48(42,43)40-28-10-4/h23-26,31-32,40-41H,7-22,27-30H2,1-6H3
InChIKeyBYDNLNAIOLRSON-UHFFFAOYSA-N
XLogP10.51
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.10
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
5-(2-methylheptan-2-yl)-2-octoxy-N-(1-oxopropan-2-yl)benzenesulfonamide
CID 54107930
sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate
CID 23680989
2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene
CID 54425334
2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
2-[2-butoxy-5-(2-methylheptan-2-yl)phenyl]sulfonylbutanoyl chloride
CID 139633642
N-(3,5-dimethylphenyl)-4-methyl-2-pentoxybenzenesulfonamide
CID 16645088
2-methoxy-5-(2-methylheptan-2-yl)benzenesulfonyl chloride
CID 54418079
2-ethoxy-5-methyl-N-propylbenzenesulfonamide
CID 54449996
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide
CID 19681035
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide
CID 70362253

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide?
The IUPAC name of 5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide (CID 54011921) is 5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide?
The canonical SMILES for 5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide is CCCCCCCCOc1ccc(NS(=O)(=O)c2cc(C(C)(C)CCCCC)ccc2OCCCCCCCC)cc1S(=O)(=O)NCCC.
What is the InChIKey of 5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide?
The InChIKey is BYDNLNAIOLRSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N2O6S2/c1-7-11-14-16-18-21-29-46-35-25-23-33(39(5,6)27-20-13-9-3)31-37(35)49(44,45)41-34-24-26-36(47-30-22-19-17-15-12-8-2)38(32-34)48(42,43)40-28-10-4/h23-26,31-32,40-41H,7-22,27-30H2,1-6H3.
What are the key properties of 5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide?
5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide has a molecular weight of 723.10 g/mol, XLogP of 10.51, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylheptan-2-yl)-2-octoxy-N-[4-octoxy-3-(propylsulfamoyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 54011921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).