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

C19H22N2O4S — CID 90554337

IUPACN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC#Cc2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C19H22N2O4S/c1-21(2)16-9-7-15(8-10-16)6-5-13-20-26(22,23)17-11-12-18(24-3)19(14-17)25-4/h7-12,14,20H,13H2,1-4H3
InChIKeyXTZMSMAEMSLZOS-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.10
Rot. Bonds6

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

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 90554337) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID90554337
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC#Cc2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C19H22N2O4S/c1-21(2)16-9-7-15(8-10-16)6-5-13-20-26(22,23)17-11-12-18(24-3)19(14-17)25-4/h7-12,14,20H,13H2,1-4H3
InChIKeyXTZMSMAEMSLZOS-UHFFFAOYSA-N
XLogP2.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide
CID 90554367
[(1R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7497813
3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90554101
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90554379
methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90554392
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 16890439
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-nitrobenzenesulfonamide
CID 90554348
4-fluoro-N-[3-(4-fluorophenyl)prop-2-ynyl]benzenesulfonamide
CID 90552730
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 9191426
4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553137
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-5-ethylthiophene-2-sulfonamide
CID 90554362
4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553453

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide (CID 90554337) is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC#Cc2ccc(N(C)C)cc2)cc1OC.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is XTZMSMAEMSLZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-21(2)16-9-7-15(8-10-16)6-5-13-20-26(22,23)17-11-12-18(24-3)19(14-17)25-4/h7-12,14,20H,13H2,1-4H3.
What are the key properties of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide?
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 374.46 g/mol, XLogP of 2.10, 6 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]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 90554337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).