methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate

C20H25N3O6S — CID 10478117

IUPACmethyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate
SMILESCOC(=O)CCCCCC(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1
InChIInChI=1S/C20H25N3O6S/c1-29-20(24)8-4-2-3-6-17(16-7-5-13-21-14-16)15-22-30(27,28)19-11-9-18(10-12-19)23(25)26/h5,7,9-14,17,22H,2-4,6,8,15H2,1H3
InChIKeyHXTQIPGRIGMYLN-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.18
Rot. Bonds12

About methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate

methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate (PubChem CID 10478117) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate.

Molecular Properties

Compound Namemethyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate
PubChem CID10478117
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Namemethyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate
SMILESCOC(=O)CCCCCC(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1
InChIInChI=1S/C20H25N3O6S/c1-29-20(24)8-4-2-3-6-17(16-7-5-13-21-14-16)15-22-30(27,28)19-11-9-18(10-12-19)23(25)26/h5,7,9-14,17,22H,2-4,6,8,15H2,1H3
InChIKeyHXTQIPGRIGMYLN-UHFFFAOYSA-N
XLogP3.18
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid
CID 10002506
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid;hydrochloride
CID 45262201
6-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexanoic acid;hydrochloride
CID 45262145
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
methyl 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexan-2-yl]phenyl]propanoate
CID 139700235
methyl 7-(pyridin-3-ylsulfonylamino)heptanoate
CID 87038191
methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
CID 19874753
methyl 9-amino-9-oxo-8-pyridin-3-ylnonanoate
CID 10333786
methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
CID 10020139
2-benzyl-7-[(4-chlorophenyl)sulfonylamino]-6-pyridin-3-ylheptanoic acid
CID 68672777
methyl (5S)-5-amino-5-pyridin-3-ylpentanoate
CID 52951908
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate?
The IUPAC name of methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate (CID 10478117) is methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate.
What is the SMILES notation for methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate?
The canonical SMILES for methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate is COC(=O)CCCCCC(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1.
What is the InChIKey of methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate?
The InChIKey is HXTQIPGRIGMYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-29-20(24)8-4-2-3-6-17(16-7-5-13-21-14-16)15-22-30(27,28)19-11-9-18(10-12-19)23(25)26/h5,7,9-14,17,22H,2-4,6,8,15H2,1H3.
What are the key properties of methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate?
methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate has a molecular weight of 435.50 g/mol, XLogP of 3.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate is sourced from PubChem (CID 10478117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).