N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide

C18H21NO4S — CID 100751594

IUPACN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide
SMILESCCOc1ccccc1S(=O)(=O)NC[C@@H]1Cc2ccccc2CO1
InChIInChI=1S/C18H21NO4S/c1-2-22-17-9-5-6-10-18(17)24(20,21)19-12-16-11-14-7-3-4-8-15(14)13-23-16/h3-10,16,19H,2,11-13H2,1H3/t16-/m0/s1
InChIKeyNDPWBUIUEZTVMB-INIZCTEOSA-N
MW347.44 g/mol
LogP2.51
Rot. Bonds6

About N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide

N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide (PubChem CID 100751594) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide
PubChem CID100751594
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide
SMILESCCOc1ccccc1S(=O)(=O)NC[C@@H]1Cc2ccccc2CO1
InChIInChI=1S/C18H21NO4S/c1-2-22-17-9-5-6-10-18(17)24(20,21)19-12-16-11-14-7-3-4-8-15(14)13-23-16/h3-10,16,19H,2,11-13H2,1H3/t16-/m0/s1
InChIKeyNDPWBUIUEZTVMB-INIZCTEOSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide
CID 91626541
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylquinoline-8-sulfonamide
CID 90635489
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide
CID 90635481
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)cyclopropanesulfonamide
CID 90635504
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)-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
(E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide
CID 90635494
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(2-fluorophenyl)methanesulfonamide
CID 90635541
(3R)-3-ethyl-3,4-dihydro-1H-isochromene
CID 130319265
2-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108159

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide?
The IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide (CID 100751594) is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide?
The canonical SMILES for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide is CCOc1ccccc1S(=O)(=O)NC[C@@H]1Cc2ccccc2CO1.
What is the InChIKey of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide?
The InChIKey is NDPWBUIUEZTVMB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-2-22-17-9-5-6-10-18(17)24(20,21)19-12-16-11-14-7-3-4-8-15(14)13-23-16/h3-10,16,19H,2,11-13H2,1H3/t16-/m0/s1.
What are the key properties of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide?
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide is sourced from PubChem (CID 100751594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).