N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide

C16H18N2O2S — CID 107421919

IUPACN-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2ccc3c(c2)CNC3)c1
InChIInChI=1S/C16H18N2O2S/c1-12-3-2-4-13(7-12)9-18-21(19,20)16-6-5-14-10-17-11-15(14)8-16/h2-8,17-18H,9-11H2,1H3
InChIKeyCCYNKOJRCVDVLD-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.08
Rot. Bonds4

About N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide

N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide (PubChem CID 107421919) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
PubChem CID107421919
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2ccc3c(c2)CNC3)c1
InChIInChI=1S/C16H18N2O2S/c1-12-3-2-4-13(7-12)9-18-21(19,20)16-6-5-14-10-17-11-15(14)8-16/h2-8,17-18H,9-11H2,1H3
InChIKeyCCYNKOJRCVDVLD-UHFFFAOYSA-N
XLogP2.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzenesulfonamide
CID 105357704
N-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 39984880
N-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421821
N-[(3-methylphenyl)methyl]-3,4-dihydro-2H-chromene-6-sulfonamide
CID 110705600
4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride
CID 120876482
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 120724251
N-propyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421701
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120724268
3,4-diethoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 30788428
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 106373792
2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120724258
4-butan-2-yl-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)benzenesulfonamide;hydrochloride
CID 120724244

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide (CID 107421919) is N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide is Cc1cccc(CNS(=O)(=O)c2ccc3c(c2)CNC3)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide?
The InChIKey is CCYNKOJRCVDVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12-3-2-4-13(7-12)9-18-21(19,20)16-6-5-14-10-17-11-15(14)8-16/h2-8,17-18H,9-11H2,1H3.
What are the key properties of N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide?
N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide has a molecular weight of 302.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide is sourced from PubChem (CID 107421919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).