N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide

C19H23NO4S — CID 90635944

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(C)CC1Cc2ccccc2CO1
InChIInChI=1S/C19H23NO4S/c1-14-8-9-18(23-3)19(10-14)25(21,22)20(2)12-17-11-15-6-4-5-7-16(15)13-24-17/h4-10,17H,11-13H2,1-3H3
InChIKeyXSCWMYRSEITUQP-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.77
Rot. Bonds5

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide (PubChem CID 90635944) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide
PubChem CID90635944
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(C)CC1Cc2ccccc2CO1
InChIInChI=1S/C19H23NO4S/c1-14-8-9-18(23-3)19(10-14)25(21,22)20(2)12-17-11-15-6-4-5-7-16(15)13-24-17/h4-10,17H,11-13H2,1-3H3
InChIKeyXSCWMYRSEITUQP-UHFFFAOYSA-N
XLogP2.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide
CID 90635990
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide
CID 90635925
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 8841604
2-methoxy-N,5-dimethyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 8796550
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide
CID 91626541
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide
CID 90635975
N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 8818376
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetate
CID 7473070
N-[(4-fluorophenyl)methyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 8797935
N-[(1-hydroxycyclopentyl)methyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 114951772
2-methoxy-N-[(6-methoxy-2-pyridinyl)methyl]-N,5-dimethylbenzenesulfonamide
CID 99844494
N-(5-hydroxypentyl)-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 107203068

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide (CID 90635944) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)N(C)CC1Cc2ccccc2CO1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide?
The InChIKey is XSCWMYRSEITUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-14-8-9-18(23-3)19(10-14)25(21,22)20(2)12-17-11-15-6-4-5-7-16(15)13-24-17/h4-10,17H,11-13H2,1-3H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide has a molecular weight of 361.46 g/mol, XLogP of 2.77, 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)-2-methoxy-N,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 90635944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).