N,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide

C18H21N3O2S — CID 3827105

IUPACN,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C18H21N3O2S/c1-3-20(4-2)24(22,23)16-11-9-15(10-12-16)21-13-14-7-5-6-8-17(14)18(21)19/h5-12,19H,3-4,13H2,1-2H3/b19-18+
InChIKeyBZZKPBZUSMUBCB-VHEBQXMUSA-N
MW343.45 g/mol
LogP3.06
Rot. Bonds5

About N,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide

N,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide (PubChem CID 3827105) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide
PubChem CID3827105
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C18H21N3O2S/c1-3-20(4-2)24(22,23)16-11-9-15(10-12-16)21-13-14-7-5-6-8-17(14)18(21)19/h5-12,19H,3-4,13H2,1-2H3/b19-18+
InChIKeyBZZKPBZUSMUBCB-VHEBQXMUSA-N
XLogP3.06
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide (CID 3827105) is N,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide is [H]/N=C1\c2ccccc2CN1c1ccc(S(=O)(=O)N(CC)CC)cc1.
What is the InChIKey of N,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide?
The InChIKey is BZZKPBZUSMUBCB-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-3-20(4-2)24(22,23)16-11-9-15(10-12-16)21-13-14-7-5-6-8-17(14)18(21)19/h5-12,19H,3-4,13H2,1-2H3/b19-18+.
What are the key properties of N,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide?
N,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide is sourced from PubChem (CID 3827105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).