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

C17H17N3O4S — CID 90554479

IUPACN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide
SMILESCN(C)c1ccccc1C#CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4S/c1-19(2)17-11-4-3-7-14(17)8-6-12-18-25(23,24)16-10-5-9-15(13-16)20(21)22/h3-5,7,9-11,13,18H,12H2,1-2H3
InChIKeyKSGRIGYVRFKRAO-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.99
Rot. Bonds5

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

N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide (PubChem CID 90554479) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide
PubChem CID90554479
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide
SMILESCN(C)c1ccccc1C#CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4S/c1-19(2)17-11-4-3-7-14(17)8-6-12-18-25(23,24)16-10-5-9-15(13-16)20(21)22/h3-5,7,9-11,13,18H,12H2,1-2H3
InChIKeyKSGRIGYVRFKRAO-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'}

Analyze N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide
CID 90554465
N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide
CID 90552761
N-[4-[3-[2-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]phenyl]acetamide
CID 90554453
N-[3-(2-chlorophenyl)prop-2-ynyl]-4-nitrobenzenesulfonamide
CID 90552968
N-[4-(2-fluorophenoxy)but-2-ynyl]-3-nitrobenzenesulfonamide
CID 90574682
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide
CID 43956490
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756
N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 104626574
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide
CID 122354206
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide (CID 90554479) is N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide is CN(C)c1ccccc1C#CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide?
The InChIKey is KSGRIGYVRFKRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-19(2)17-11-4-3-7-14(17)8-6-12-18-25(23,24)16-10-5-9-15(13-16)20(21)22/h3-5,7,9-11,13,18H,12H2,1-2H3.
What are the key properties of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide?
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-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-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 90554479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).