2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide

C20H19N3O5S — CID 90553994

IUPAC2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESO=C1CCCCN1c1ccc(C#CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O5S/c24-20-9-3-4-15-22(20)17-12-10-16(11-13-17)6-5-14-21-29(27,28)19-8-2-1-7-18(19)23(25)26/h1-2,7-8,10-13,21H,3-4,9,14-15H2
InChIKeyGVDBIJDKDYYDGF-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.44
Rot. Bonds5

About 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide

2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide (PubChem CID 90553994) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
PubChem CID90553994
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESO=C1CCCCN1c1ccc(C#CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O5S/c24-20-9-3-4-15-22(20)17-12-10-16(11-13-17)6-5-14-21-29(27,28)19-8-2-1-7-18(19)23(25)26/h1-2,7-8,10-13,21H,3-4,9,14-15H2
InChIKeyGVDBIJDKDYYDGF-UHFFFAOYSA-N
XLogP2.44
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553974
2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551034
3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553993
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]thiophene-2-sulfonamide
CID 90553986
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide
CID 90554024
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide
CID 90554348
5-ethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]thiophene-2-sulfonamide
CID 90554008
4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553985
5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551039
N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide
CID 51031411
4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551036
2,2-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propanamide
CID 90550972

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide (CID 90553994) is 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide is O=C1CCCCN1c1ccc(C#CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
The InChIKey is GVDBIJDKDYYDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c24-20-9-3-4-15-22(20)17-12-10-16(11-13-17)6-5-14-21-29(27,28)19-8-2-1-7-18(19)23(25)26/h1-2,7-8,10-13,21H,3-4,9,14-15H2.
What are the key properties of 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide has a molecular weight of 413.46 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90553994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).