(E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide

C18H19NO3S — CID 90635494

IUPAC(E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)NCC1Cc2ccccc2CO1
InChIInChI=1S/C18H19NO3S/c20-23(21,11-10-15-6-2-1-3-7-15)19-13-18-12-16-8-4-5-9-17(16)14-22-18/h1-11,18-19H,12-14H2/b11-10+
InChIKeyZMFHOFJYPSOGRV-ZHACJKMWSA-N
MW329.42 g/mol
LogP2.72
Rot. Bonds5

About (E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide

(E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide (PubChem CID 90635494) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide
PubChem CID90635494
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)NCC1Cc2ccccc2CO1
InChIInChI=1S/C18H19NO3S/c20-23(21,11-10-15-6-2-1-3-7-15)19-13-18-12-16-8-4-5-9-17(16)14-22-18/h1-11,18-19H,12-14H2/b11-10+
InChIKeyZMFHOFJYPSOGRV-ZHACJKMWSA-N
XLogP2.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)cyclopropanesulfonamide
CID 90635504
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide
CID 90635481
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide
CID 90635543
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(2-fluorophenyl)methanesulfonamide
CID 90635541
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide
CID 91626541
(E)-N-ethyl-2-phenylethenesulfonamide
CID 43212835
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 100751707
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100751526
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide
CID 100751594
(E)-N-(2-aminoethyl)-2-phenylethenesulfonamide
CID 43603519
2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid
CID 139604880
(E)-2-(4-chlorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethenesulfonamide
CID 32940542

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide (CID 90635494) is (E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide is O=S(=O)(/C=C/c1ccccc1)NCC1Cc2ccccc2CO1.
What is the InChIKey of (E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide?
The InChIKey is ZMFHOFJYPSOGRV-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-23(21,11-10-15-6-2-1-3-7-15)19-13-18-12-16-8-4-5-9-17(16)14-22-18/h1-11,18-19H,12-14H2/b11-10+.
What are the key properties of (E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide?
(E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide is sourced from PubChem (CID 90635494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).