2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide

C12H18N2O4S2 — CID 81038747

IUPAC2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCS2(=O)=O)c(N)c1
InChIInChI=1S/C12H18N2O4S2/c1-9-4-5-12(11(13)7-9)20(17,18)14-8-10-3-2-6-19(10,15)16/h4-5,7,10,14H,2-3,6,8,13H2,1H3
InChIKeyUWCFWVLXAJSSCE-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.43
Rot. Bonds4

About 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide

2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 81038747) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID81038747
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCCS2(=O)=O)c(N)c1
InChIInChI=1S/C12H18N2O4S2/c1-9-4-5-12(11(13)7-9)20(17,18)14-8-10-3-2-6-19(10,15)16/h4-5,7,10,14H,2-3,6,8,13H2,1H3
InChIKeyUWCFWVLXAJSSCE-UHFFFAOYSA-N
XLogP0.43
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.43
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

2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide
CID 81041483
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 61127648
5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide
CID 81039604
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide
CID 103171663
3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 81041486
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 81039346
2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide
CID 97321593
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 43258077
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzenesulfonamide
CID 81043484
2-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 83107893
2-amino-N-cyclobutyl-4-methylbenzenesulfonamide
CID 62414526
3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine
CID 112648119

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide (CID 81038747) is 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CCCS2(=O)=O)c(N)c1.
What is the InChIKey of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is UWCFWVLXAJSSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-9-4-5-12(11(13)7-9)20(17,18)14-8-10-3-2-6-19(10,15)16/h4-5,7,10,14H,2-3,6,8,13H2,1H3.
What are the key properties of 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide?
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 318.42 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 81038747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).