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

C18H20FNO4S — CID 90635990

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC2Cc3ccccc3CO2)cc1F
InChIInChI=1S/C18H20FNO4S/c1-20(11-15-9-13-5-3-4-6-14(13)12-24-15)25(21,22)16-7-8-18(23-2)17(19)10-16/h3-8,10,15H,9,11-12H2,1-2H3
InChIKeyRDJQAQUNSFCNNW-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.60
Rot. Bonds5

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

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 90635990) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide
PubChem CID90635990
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC2Cc3ccccc3CO2)cc1F
InChIInChI=1S/C18H20FNO4S/c1-20(11-15-9-13-5-3-4-6-14(13)12-24-15)25(21,22)16-7-8-18(23-2)17(19)10-16/h3-8,10,15H,9,11-12H2,1-2H3
InChIKeyRDJQAQUNSFCNNW-UHFFFAOYSA-N
XLogP2.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 90635944
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 90635940
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide
CID 90635925
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 100752741
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide
CID 90635975
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 18191989
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 19109362
4-bromo-3-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 107650249
N-cyclopropyl-3-fluoro-4-methoxy-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 39697628
2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100541360
3-bromo-N-[(2-fluorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 30329135
4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 82843648

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide (CID 90635990) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CC2Cc3ccccc3CO2)cc1F.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is RDJQAQUNSFCNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-20(11-15-9-13-5-3-4-6-14(13)12-24-15)25(21,22)16-7-8-18(23-2)17(19)10-16/h3-8,10,15H,9,11-12H2,1-2H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 365.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 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)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 90635990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).