N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide

C17H19NO3S — CID 2877826

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2OCCc3ccccc32)cc1
InChIInChI=1S/C17H19NO3S/c1-13-6-8-15(9-7-13)22(19,20)18-12-17-16-5-3-2-4-14(16)10-11-21-17/h2-9,17-18H,10-12H2,1H3
InChIKeyHJEJCCAALGFDTE-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.59
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide (PubChem CID 2877826) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide
PubChem CID2877826
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2OCCc3ccccc32)cc1
InChIInChI=1S/C17H19NO3S/c1-13-6-8-15(9-7-13)22(19,20)18-12-17-16-5-3-2-4-14(16)10-11-21-17/h2-9,17-18H,10-12H2,1H3
InChIKeyHJEJCCAALGFDTE-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-Isochroman-1-ylmethyl-4-(morpholine-4-sulfonyl)-benzenesulfonamide
CID 649657
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzenesulfonamide
CID 2836278
N-spiro[oxane-6,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-3-ylbenzenesulfonamide
CID 122188553
N-[2-(benzyloxy)ethyl]benzenesulfonamide
CID 555308
2-(4-Fluorophenyl)-4-tosylmorpholine
CID 42949939
4-[(4-Methylphenyl)sulfonyl]-2,6-diphenylmorpholine
CID 1216322
[2-[(4-Methylphenyl)sulfonylamino]-1-phenylethyl] acetate
CID 3119015
N-(2-(2-phenylmorpholino)ethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16892711
N-[3-(2-phenylmorpholin-4-yl)propyl]naphthalene-2-sulfonamide
CID 16892779
2-Phenyl-4-((4-propylphenyl)sulfonyl)morpholine
CID 16895241
2-Phenyl-4-((5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl)morpholine
CID 16895261
4-methyl-N-[(2R,3R)-2-methyl-1-phenylmethoxyheptan-3-yl]benzenesulfonamide
CID 11486083

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide (CID 2877826) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2OCCc3ccccc32)cc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide?
The InChIKey is HJEJCCAALGFDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-13-6-8-15(9-7-13)22(19,20)18-12-17-16-5-3-2-4-14(16)10-11-21-17/h2-9,17-18H,10-12H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 2877826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).