N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide

C11H16N2O4S2 — CID 62086003

IUPACN-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide
SMILESNc1cccc(NS(=O)(=O)C2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H16N2O4S2/c12-9-2-1-3-10(8-9)13-19(16,17)11-4-6-18(14,15)7-5-11/h1-3,8,11,13H,4-7,12H2
InChIKeyARPQKXZQZQVQKL-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.59
Rot. Bonds3

About N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide

N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 62086003) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID62086003
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC NameN-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide
SMILESNc1cccc(NS(=O)(=O)C2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H16N2O4S2/c12-9-2-1-3-10(8-9)13-19(16,17)11-4-6-18(14,15)7-5-11/h1-3,8,11,13H,4-7,12H2
InChIKeyARPQKXZQZQVQKL-UHFFFAOYSA-N
XLogP0.59
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminophenyl)cyclopentanesulfonamide
CID 105360531
N-[3-[(1,1-dioxothiolan-3-yl)sulfonylamino]phenyl]-1,1-dioxothiolane-3-sulfonamide
CID 43827652
3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide
CID 62083528
N-(4-amino-2-bromophenyl)-1,1-dioxothiane-4-sulfonamide
CID 62084935
N-(3-hydroxyphenyl)-1,1-dioxothiolane-3-sulfonamide
CID 3738067
4-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide
CID 62086198
N-(3-chlorophenyl)cyclopropanesulfonamide
CID 45497298
N-(2-iodophenyl)-1,1-dioxothiane-4-sulfonamide
CID 55033017
N-(5-amino-3-methyl-2-pyridinyl)-1,1-dioxothiane-4-sulfonamide
CID 115910798
N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide
CID 81496023
N-[(4-aminophenyl)methyl]-1,1-dioxothiane-4-sulfonamide
CID 62085292
2-[(1,1-dioxothian-4-yl)sulfonylamino]benzoic acid
CID 62084938

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide (CID 62086003) is N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide is Nc1cccc(NS(=O)(=O)C2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is ARPQKXZQZQVQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c12-9-2-1-3-10(8-9)13-19(16,17)11-4-6-18(14,15)7-5-11/h1-3,8,11,13H,4-7,12H2.
What are the key properties of N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide?
N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 304.39 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 62086003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).