N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide

C16H17N3O4S — CID 120724251

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4S/c1-11-2-5-15(7-16(11)19(20)21)24(22,23)18-8-12-3-4-13-9-17-10-14(13)6-12/h2-7,17-18H,8-10H2,1H3
InChIKeyAPKDUHCVNABJKW-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.98
Rot. Bonds5

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 120724251) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID120724251
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4S/c1-11-2-5-15(7-16(11)19(20)21)24(22,23)18-8-12-3-4-13-9-17-10-14(13)6-12/h2-7,17-18H,8-10H2,1H3
InChIKeyAPKDUHCVNABJKW-UHFFFAOYSA-N
XLogP1.98
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120724268
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 120723855
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzenesulfonamide
CID 105357704
4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride
CID 120876482
N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 46406821
N-[(3-methylphenyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421919
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 100564076
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 120724318
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-butan-2-yl-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)benzenesulfonamide;hydrochloride
CID 120724244
ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate
CID 120724132

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide (CID 120724251) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is APKDUHCVNABJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-11-2-5-15(7-16(11)19(20)21)24(22,23)18-8-12-3-4-13-9-17-10-14(13)6-12/h2-7,17-18H,8-10H2,1H3.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 347.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 120724251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).