N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide

C14H21NO3S — CID 90635916

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)CC1Cc2ccccc2CO1
InChIInChI=1S/C14H21NO3S/c1-3-8-19(16,17)15(2)10-14-9-12-6-4-5-7-13(12)11-18-14/h4-7,14H,3,8-11H2,1-2H3
InChIKeySMFILZZCWIPQRB-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.80
Rot. Bonds5

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide (PubChem CID 90635916) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide
PubChem CID90635916
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)CC1Cc2ccccc2CO1
InChIInChI=1S/C14H21NO3S/c1-3-8-19(16,17)15(2)10-14-9-12-6-4-5-7-13(12)11-18-14/h4-7,14H,3,8-11H2,1-2H3
InChIKeySMFILZZCWIPQRB-UHFFFAOYSA-N
XLogP1.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide
CID 90635975
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2,4,6-tetramethylbenzenesulfonamide
CID 90635925
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 90635940
(3R)-3-ethyl-3,4-dihydro-1H-isochromene
CID 130319265
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea
CID 90635908
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 90635944
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide
CID 90635481
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-dimethylpropanamide
CID 90635601
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)-N-methyloxolane-3-carboxamide
CID 90635825
3-cyclohexyl-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
CID 90635862

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide (CID 90635916) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide is CCCS(=O)(=O)N(C)CC1Cc2ccccc2CO1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide?
The InChIKey is SMFILZZCWIPQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-8-19(16,17)15(2)10-14-9-12-6-4-5-7-13(12)11-18-14/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide has a molecular weight of 283.39 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 90635916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).