N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride

C16H18ClN3O5S — CID 120724318

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1ccc2c(c1)CNC2.Cl
InChIInChI=1S/C16H17N3O5S.ClH/c1-24-15-7-14(19(20)21)4-5-16(15)25(22,23)18-8-11-2-3-12-9-17-10-13(12)6-11;/h2-7,17-18H,8-10H2,1H3;1H
InChIKeyDFNDCVWARZIZHS-UHFFFAOYSA-N
MW399.86 g/mol
LogP2.11
Rot. Bonds6

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

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120724318) has the molecular formula C16H18ClN3O5S and a molecular weight of 399.86 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID120724318
Molecular FormulaC16H18ClN3O5S
Molecular Weight399.86 g/mol
Exact Mass399.07
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1ccc2c(c1)CNC2.Cl
InChIInChI=1S/C16H17N3O5S.ClH/c1-24-15-7-14(19(20)21)4-5-16(15)25(22,23)18-8-11-2-3-12-9-17-10-13(12)6-11;/h2-7,17-18H,8-10H2,1H3;1H
InChIKeyDFNDCVWARZIZHS-UHFFFAOYSA-N
XLogP2.11
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-4-nitrobenzenesulfonamide;hydrochloride
CID 120723855
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 39619479
methyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)-3-methoxybenzoate
CID 120723960
2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide
CID 55915160
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,6-dimethoxybenzenesulfonamide
CID 120724219
N-(2-amino-2-methylpropyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119988044
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 120724251
2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 86854873
2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120724258
N-(2-chloroprop-2-enyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 113238992
4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 120724230
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline
CID 105358185

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride (CID 120724318) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1ccc2c(c1)CNC2.Cl.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is DFNDCVWARZIZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S.ClH/c1-24-15-7-14(19(20)21)4-5-16(15)25(22,23)18-8-11-2-3-12-9-17-10-13(12)6-11;/h2-7,17-18H,8-10H2,1H3;1H.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 399.86 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120724318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).