4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide

C11H17N3O4S2 — CID 82907239

IUPAC4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide
SMILESNc1ccc(S(N)(=O)=O)cc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H17N3O4S2/c12-10-2-1-9(20(13,17)18)7-11(10)14-8-3-5-19(15,16)6-4-8/h1-2,7-8,14H,3-6,12H2,(H2,13,17,18)
InChIKeyAWKBILMLIVKPFE-UHFFFAOYSA-N
MW319.41 g/mol
LogP-0.09
Rot. Bonds3

About 4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide

4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide (PubChem CID 82907239) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide
PubChem CID82907239
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Name4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide
SMILESNc1ccc(S(N)(=O)=O)cc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H17N3O4S2/c12-10-2-1-9(20(13,17)18)7-11(10)14-8-3-5-19(15,16)6-4-8/h1-2,7-8,14H,3-6,12H2,(H2,13,17,18)
InChIKeyAWKBILMLIVKPFE-UHFFFAOYSA-N
XLogP-0.09
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide
CID 43745911
3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzenesulfonamide
CID 55158540
4-amino-3-[(3-methylcyclohexyl)amino]benzenesulfonamide
CID 82907463
4-amino-3-[(2,2-dimethylcyclopropyl)amino]benzenesulfonamide
CID 82907020
3-(cyclopropylamino)-4-methoxybenzenesulfonamide
CID 103439129
4-amino-3-(2-cyclopropylethylamino)benzenesulfonamide
CID 82898306
4-chloro-3-(cyclohexylamino)benzenesulfonamide
CID 43745858
4-amino-3-[(2-methoxycyclopentyl)amino]benzenesulfonamide
CID 82906942
3-amino-4-(cyclopent-3-en-1-ylamino)benzenesulfonamide
CID 113474954
4-amino-3-(cyclopentylmethylamino)benzenesulfonamide
CID 82907537
3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine
CID 55091795
2-(2-amino-5-sulfamoylanilino)-N-cyclopropylacetamide
CID 82907918

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide?
The IUPAC name of 4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide (CID 82907239) is 4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide is Nc1ccc(S(N)(=O)=O)cc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide?
The InChIKey is AWKBILMLIVKPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c12-10-2-1-9(20(13,17)18)7-11(10)14-8-3-5-19(15,16)6-4-8/h1-2,7-8,14H,3-6,12H2,(H2,13,17,18).
What are the key properties of 4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide?
4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide has a molecular weight of 319.41 g/mol, XLogP of -0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(1,1-dioxothian-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 82907239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).