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

C16H18ClN3O4S — CID 120723855

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1ccc2c(c1)CNC2.Cl
InChIInChI=1S/C16H17N3O4S.ClH/c1-11-6-15(19(20)21)4-5-16(11)24(22,23)18-8-12-2-3-13-9-17-10-14(13)7-12;/h2-7,17-18H,8-10H2,1H3;1H
InChIKeyWANUPEPZDROOLU-UHFFFAOYSA-N
MW383.86 g/mol
LogP2.41
Rot. Bonds5

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

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120723855) has the molecular formula C16H18ClN3O4S and a molecular weight of 383.86 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID120723855
Molecular FormulaC16H18ClN3O4S
Molecular Weight383.86 g/mol
Exact Mass383.07
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1ccc2c(c1)CNC2.Cl
InChIInChI=1S/C16H17N3O4S.ClH/c1-11-6-15(19(20)21)4-5-16(11)24(22,23)18-8-12-2-3-13-9-17-10-14(13)7-12;/h2-7,17-18H,8-10H2,1H3;1H
InChIKeyWANUPEPZDROOLU-UHFFFAOYSA-N
XLogP2.41
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 52.41
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'}

Analyze N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 120724318
4-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-N,2-dimethylbenzene-1,4-disulfonamide;hydrochloride
CID 120876482
4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 120724230
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 120724251
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-5-methylsulfonylbenzenesulfonamide;hydrochloride
CID 120724268
2-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120724258
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 105357708
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline
CID 105358185
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
2-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966622
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzenesulfonamide
CID 105357704

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride (CID 120723855) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1ccc2c(c1)CNC2.Cl.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is WANUPEPZDROOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S.ClH/c1-11-6-15(19(20)21)4-5-16(11)24(22,23)18-8-12-2-3-13-9-17-10-14(13)7-12;/h2-7,17-18H,8-10H2,1H3;1H.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 383.86 g/mol, XLogP of 2.41, 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)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120723855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).