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

C17H19NO4S — CID 91626541

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCC1Cc2ccccc2CO1
InChIInChI=1S/C17H19NO4S/c1-21-16-8-4-5-9-17(16)23(19,20)18-11-15-10-13-6-2-3-7-14(13)12-22-15/h2-9,15,18H,10-12H2,1H3
InChIKeyFKUVPNLCYOKIPN-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.12
Rot. Bonds5

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

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide (PubChem CID 91626541) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide
PubChem CID91626541
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCC1Cc2ccccc2CO1
InChIInChI=1S/C17H19NO4S/c1-21-16-8-4-5-9-17(16)23(19,20)18-11-15-10-13-6-2-3-7-14(13)12-22-15/h2-9,15,18H,10-12H2,1H3
InChIKeyFKUVPNLCYOKIPN-UHFFFAOYSA-N
XLogP2.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide
CID 100751594
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylquinoline-8-sulfonamide
CID 90635489
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)cyclopropanesulfonamide
CID 90635504
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide
CID 90635543
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100751526
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 100751707
N-[(2-hydroxycyclohexyl)methyl]-2-methoxybenzenesulfonamide
CID 64910766
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide
CID 100751661
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 90635944
2-methoxy-N-propylbenzenesulfonamide
CID 23128752
(E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide
CID 90635494
2-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720923

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide (CID 91626541) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)NCC1Cc2ccccc2CO1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide?
The InChIKey is FKUVPNLCYOKIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-21-16-8-4-5-9-17(16)23(19,20)18-11-15-10-13-6-2-3-7-14(13)12-22-15/h2-9,15,18H,10-12H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide has a molecular weight of 333.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 91626541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).