N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide

C19H21NO3S — CID 90553206

IUPACN-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1ccccc1C#CCNS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H21NO3S/c1-14-12-15(2)19(16(3)13-14)24(21,22)20-11-7-9-17-8-5-6-10-18(17)23-4/h5-6,8,10,12-13,20H,11H2,1-4H3
InChIKeyRUANXPKUKUODLA-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.95
Rot. Bonds4

About N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide

N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 90553206) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID90553206
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC NameN-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1ccccc1C#CCNS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H21NO3S/c1-14-12-15(2)19(16(3)13-14)24(21,22)20-11-7-9-17-8-5-6-10-18(17)23-4/h5-6,8,10,12-13,20H,11H2,1-4H3
InChIKeyRUANXPKUKUODLA-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553263
N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide
CID 90553197
4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553202
N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
CID 90552853
N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90553249
N-[3-(2-methoxyphenyl)prop-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90553257
N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 90552990
N-[1-(2-methoxyphenyl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 43874177
2-[3-[(5-fluoro-2-methoxyphenyl)sulfonylamino]prop-1-ynyl]-N-methylbenzamide
CID 90553698
2-methoxy-4,6-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 110759544
N-[1-(2-methoxyphenyl)cyclopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 110446036
N-[(4-methoxyphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 668979

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide (CID 90553206) is N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide is COc1ccccc1C#CCNS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is RUANXPKUKUODLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-12-15(2)19(16(3)13-14)24(21,22)20-11-7-9-17-8-5-6-10-18(17)23-4/h5-6,8,10,12-13,20H,11H2,1-4H3.
What are the key properties of N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 90553206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).