5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide

C34H50N2O11S — CID 11319990

IUPAC5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide
SMILESCCCCCCCCCCc1ccc(OCC2COCCOCCOCCOCCO2)c(C(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C34H50N2O11S/c1-2-3-4-5-6-7-8-9-10-28-11-16-33(47-27-30-26-45-22-21-43-18-17-42-19-20-44-23-24-46-30)32(25-28)34(37)35-48(40,41)31-14-12-29(13-15-31)36(38)39/h11-16,25,30H,2-10,17-24,26-27H2,1H3,(H,35,37)
InChIKeyHZZDXVCMEILJSD-UHFFFAOYSA-N
MW694.84 g/mol
LogP5.24
Rot. Bonds16

About 5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide

5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide (PubChem CID 11319990) has the molecular formula C34H50N2O11S and a molecular weight of 694.84 g/mol. Its IUPAC name is 5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide.

Molecular Properties

Compound Name5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide
PubChem CID11319990
Molecular FormulaC34H50N2O11S
Molecular Weight694.84 g/mol
Exact Mass694.31
IUPAC Name5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide
SMILESCCCCCCCCCCc1ccc(OCC2COCCOCCOCCOCCO2)c(C(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C34H50N2O11S/c1-2-3-4-5-6-7-8-9-10-28-11-16-33(47-27-30-26-45-22-21-43-18-17-42-19-20-44-23-24-46-30)32(25-28)34(37)35-48(40,41)31-14-12-29(13-15-31)36(38)39/h11-16,25,30H,2-10,17-24,26-27H2,1H3,(H,35,37)
InChIKeyHZZDXVCMEILJSD-UHFFFAOYSA-N
XLogP5.24
TPSA161.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide?
The IUPAC name of 5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide (CID 11319990) is 5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide.
What is the SMILES notation for 5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide?
The canonical SMILES for 5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide is CCCCCCCCCCc1ccc(OCC2COCCOCCOCCOCCO2)c(C(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide?
The InChIKey is HZZDXVCMEILJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O11S/c1-2-3-4-5-6-7-8-9-10-28-11-16-33(47-27-30-26-45-22-21-43-18-17-42-19-20-44-23-24-46-30)32(25-28)34(37)35-48(40,41)31-14-12-29(13-15-31)36(38)39/h11-16,25,30H,2-10,17-24,26-27H2,1H3,(H,35,37).
What are the key properties of 5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide?
5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide has a molecular weight of 694.84 g/mol, XLogP of 5.24, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-N-(4-nitrophenyl)sulfonyl-2-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)benzamide is sourced from PubChem (CID 11319990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).