N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide

C17H17N3O4S — CID 90554348

IUPACN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide
SMILESCN(C)c1ccc(C#CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O4S/c1-19(2)15-11-9-14(10-12-15)6-5-13-18-25(23,24)17-8-4-3-7-16(17)20(21)22/h3-4,7-12,18H,13H2,1-2H3
InChIKeyFDIANEQFUMBAML-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.99
Rot. Bonds5

About N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide (PubChem CID 90554348) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide
PubChem CID90554348
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide
SMILESCN(C)c1ccc(C#CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O4S/c1-19(2)15-11-9-14(10-12-15)6-5-13-18-25(23,24)17-8-4-3-7-16(17)20(21)22/h3-4,7-12,18H,13H2,1-2H3
InChIKeyFDIANEQFUMBAML-UHFFFAOYSA-N
XLogP1.99
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.99
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-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide
CID 51031411
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(2-nitrophenyl)sulfonylamino]ethyl]-dimethylazanium
CID 7497862
2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553994
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide
CID 90554367
N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide
CID 90575428
methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90554392
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide
CID 90554337
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide
CID 90554362
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90554379
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide (CID 90554348) is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide is CN(C)c1ccc(C#CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide?
The InChIKey is FDIANEQFUMBAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-19(2)15-11-9-14(10-12-15)6-5-13-18-25(23,24)17-8-4-3-7-16(17)20(21)22/h3-4,7-12,18H,13H2,1-2H3.
What are the key properties of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide?
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide has a molecular weight of 359.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 90554348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).