N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide

C20H25NO3S — CID 90635925

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(C)CC2Cc3ccccc3CO2)c(C)c1
InChIInChI=1S/C20H25NO3S/c1-14-9-15(2)20(16(3)10-14)25(22,23)21(4)12-19-11-17-7-5-6-8-18(17)13-24-19/h5-10,19H,11-13H2,1-4H3
InChIKeySQCINKDHFDMKQT-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.37
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide (PubChem CID 90635925) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide
PubChem CID90635925
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(C)CC2Cc3ccccc3CO2)c(C)c1
InChIInChI=1S/C20H25NO3S/c1-14-9-15(2)20(16(3)10-14)25(22,23)21(4)12-19-11-17-7-5-6-8-18(17)13-24-19/h5-10,19H,11-13H2,1-4H3
InChIKeySQCINKDHFDMKQT-UHFFFAOYSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzenesulfonamide
CID 2836278
2-(4-Fluorophenyl)-4-tosylmorpholine
CID 42949939
(2R,6S)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-6-(trifluoromethyl)morpholine
CID 164674839
6-Methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine
CID 164678647
4-(4-Methylphenyl)sulfonyl-2-phenyl-2-(2,2,2-trifluoroethyl)morpholine
CID 164679584
4-[(4-Methylphenyl)sulfonyl]-2,6-diphenylmorpholine
CID 1216322
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide
CID 2877826
2,3,5,6-tetramethyl-N-(3-(2-phenylmorpholino)propyl)benzenesulfonamide
CID 16892775
2-Phenyl-4-((4-propylphenyl)sulfonyl)morpholine
CID 16895241
2-Phenyl-4-((5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl)morpholine
CID 16895261
1-(Benzenesulfonyl)-3-phenylmethoxypiperidine
CID 46029116
4-((4-Fluoro-2-methylphenyl)sulfonyl)-2-phenylmorpholine
CID 16895271

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide (CID 90635925) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(C)CC2Cc3ccccc3CO2)c(C)c1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide?
The InChIKey is SQCINKDHFDMKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-14-9-15(2)20(16(3)10-14)25(22,23)21(4)12-19-11-17-7-5-6-8-18(17)13-24-19/h5-10,19H,11-13H2,1-4H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide has a molecular weight of 359.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 90635925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).