dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate

C45H80N2O8S — CID 164875602

IUPACdipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)OC(CCCCCCC)CCCCCCC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C45H80N2O8S/c1-5-9-13-17-21-29-41(30-22-18-14-10-6-2)54-44(48)33-25-27-39(46-56(52,53)43-37-35-40(36-38-43)47(50)51)28-26-34-45(49)55-42(31-23-19-15-11-7-3)32-24-20-16-12-8-4/h35-39,41-42,46H,5-34H2,1-4H3
InChIKeyXYZVDCUFWRKOJN-UHFFFAOYSA-N
MW809.21 g/mol
LogP12.85
Rot. Bonds38

About dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate

dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate (PubChem CID 164875602) has the molecular formula C45H80N2O8S and a molecular weight of 809.21 g/mol. Its IUPAC name is dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate.

Molecular Properties

Compound Namedipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate
PubChem CID164875602
Molecular FormulaC45H80N2O8S
Molecular Weight809.21 g/mol
Exact Mass808.56
IUPAC Namedipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)OC(CCCCCCC)CCCCCCC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C45H80N2O8S/c1-5-9-13-17-21-29-41(30-22-18-14-10-6-2)54-44(48)33-25-27-39(46-56(52,53)43-37-35-40(36-38-43)47(50)51)28-26-34-45(49)55-42(31-23-19-15-11-7-3)32-24-20-16-12-8-4/h35-39,41-42,46H,5-34H2,1-4H3
InChIKeyXYZVDCUFWRKOJN-UHFFFAOYSA-N
XLogP12.85
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.21
LogP ≤ 512.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid
CID 175534507
N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86813393
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
2-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164938717
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
CID 156752967
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
CID 155368708
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
(4-nitrophenyl) hexacosanoate
CID 10907416
undecan-6-yl octadecanoate
CID 164901581

Frequently Asked Questions

What is the IUPAC name of dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate?
The IUPAC name of dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate (CID 164875602) is dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate.
What is the SMILES notation for dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate?
The canonical SMILES for dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate is CCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)OC(CCCCCCC)CCCCCCC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate?
The InChIKey is XYZVDCUFWRKOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80N2O8S/c1-5-9-13-17-21-29-41(30-22-18-14-10-6-2)54-44(48)33-25-27-39(46-56(52,53)43-37-35-40(36-38-43)47(50)51)28-26-34-45(49)55-42(31-23-19-15-11-7-3)32-24-20-16-12-8-4/h35-39,41-42,46H,5-34H2,1-4H3.
What are the key properties of dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate?
dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate has a molecular weight of 809.21 g/mol, XLogP of 12.85, 38 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate is sourced from PubChem (CID 164875602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).