N-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide

C18H19NO4S — CID 167957778

IUPACN-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide
SMILESCc1ccccc1CS(=O)(=O)NC(=O)C1Cc2ccccc2CO1
InChIInChI=1S/C18H19NO4S/c1-13-6-2-3-9-16(13)12-24(21,22)19-18(20)17-10-14-7-4-5-8-15(14)11-23-17/h2-9,17H,10-12H2,1H3,(H,19,20)
InChIKeyJMWFLWNVKRMYDK-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.08
Rot. Bonds4

About N-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide

N-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide (PubChem CID 167957778) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide
PubChem CID167957778
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC NameN-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide
SMILESCc1ccccc1CS(=O)(=O)NC(=O)C1Cc2ccccc2CO1
InChIInChI=1S/C18H19NO4S/c1-13-6-2-3-9-16(13)12-24(21,22)19-18(20)17-10-14-7-4-5-8-15(14)11-23-17/h2-9,17H,10-12H2,1H3,(H,19,20)
InChIKeyJMWFLWNVKRMYDK-UHFFFAOYSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[ethyl-(2-methylphenyl)sulfamoyl]-3,4-dihydro-1H-isochromene-3-carboxamide
CID 154842608
(3S)-N-methyl-3,4-dihydro-1H-isochromene-3-carboxamide
CID 97426893
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(2-fluorophenyl)methanesulfonamide
CID 90635541
3-[(2-methylphenyl)methylsulfonylamino]cyclobutane-1-carboxylic acid
CID 136557825
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide
CID 90635543
N-(4-methyl-3-oxo-1,4-benzoxazin-5-yl)-1-(2-methylphenyl)methanesulfonamide
CID 110713363
3-methyl-2-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750686
N-[(4-methylmorpholin-2-yl)methyl]-1-(2-methylphenyl)methanesulfonamide
CID 110710274
2-(3,4-dihydro-1H-isochromen-3-yl)acetic acid
CID 10261981
N-cyclopentyl-2-[(2-methylphenyl)methylsulfonyl]propanamide
CID 42961400
N-(1-methyl-5-oxopyrrolidin-3-yl)-1-(2-methylphenyl)methanesulfonamide
CID 110736605
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methylphenyl)methanesulfonamide
CID 110731013

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide?
The IUPAC name of N-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide (CID 167957778) is N-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide.
What is the SMILES notation for N-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide?
The canonical SMILES for N-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide is Cc1ccccc1CS(=O)(=O)NC(=O)C1Cc2ccccc2CO1.
What is the InChIKey of N-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide?
The InChIKey is JMWFLWNVKRMYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-6-2-3-9-16(13)12-24(21,22)19-18(20)17-10-14-7-4-5-8-15(14)11-23-17/h2-9,17H,10-12H2,1H3,(H,19,20).
What are the key properties of N-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide?
N-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isochromene-3-carboxamide is sourced from PubChem (CID 167957778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).