N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide

C15H16N3O2S+ — CID 2319304

IUPACN-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[N+]2=C(N)c3ccccc3C2)cc1
InChIInChI=1S/C15H15N3O2S/c1-11-6-8-13(9-7-11)21(19,20)17-18-10-12-4-2-3-5-14(12)15(18)16/h2-9,16-17H,10H2,1H3/p+1
InChIKeyLZXANTHIMAGSIS-UHFFFAOYSA-O
MW302.38 g/mol
LogP1.12
Rot. Bonds3

About N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide

N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide (PubChem CID 2319304) has the molecular formula C15H16N3O2S+ and a molecular weight of 302.38 g/mol. Its IUPAC name is N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide
PubChem CID2319304
Molecular FormulaC15H16N3O2S+
Molecular Weight302.38 g/mol
Exact Mass302.10
IUPAC NameN-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[N+]2=C(N)c3ccccc3C2)cc1
InChIInChI=1S/C15H15N3O2S/c1-11-6-8-13(9-7-11)21(19,20)17-18-10-12-4-2-3-5-14(12)15(18)16/h2-9,16-17H,10H2,1H3/p+1
InChIKeyLZXANTHIMAGSIS-UHFFFAOYSA-O
XLogP1.12
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine
CID 18830101
N-(3-amino-1,4-dioxonaphthalen-2-yl)-4-methylbenzenesulfonamide
CID 10382740
4-methylbenzenesulfonohydrazide
CID 15303
4-[2-(4-methylphenyl)phenyl]benzenesulfonamide
CID 23451018
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
N-(1-hydroxy-2,3-dihydroinden-1-yl)-4-methylbenzenesulfonamide;hydroxylamine
CID 158606883
N-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 122684210
4-methyl-N-[(1-methylfluoren-9-ylidene)methyl]benzenesulfonamide
CID 142732090
1-amino-4-[[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
CID 3023216
N-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-4-methylbenzenesulfonamide
CID 25036163
N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide
CID 11558812

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide (CID 2319304) is N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[N+]2=C(N)c3ccccc3C2)cc1.
What is the InChIKey of N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is LZXANTHIMAGSIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O2S/c1-11-6-8-13(9-7-11)21(19,20)17-18-10-12-4-2-3-5-14(12)15(18)16/h2-9,16-17H,10H2,1H3/p+1.
What are the key properties of N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide?
N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 302.38 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1H-isoindol-2-ium-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 2319304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).