2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide

C12H18N2O4S2 — CID 61127648

IUPAC2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c(N)c1
InChIInChI=1S/C12H18N2O4S2/c1-9-2-3-12(11(13)6-9)20(17,18)14-7-10-4-5-19(15,16)8-10/h2-3,6,10,14H,4-5,7-8,13H2,1H3
InChIKeyHDZUGXFQAPQAHY-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.29
Rot. Bonds4

About 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide

2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 61127648) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID61127648
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c(N)c1
InChIInChI=1S/C12H18N2O4S2/c1-9-2-3-12(11(13)6-9)20(17,18)14-7-10-4-5-19(15,16)8-10/h2-3,6,10,14H,4-5,7-8,13H2,1H3
InChIKeyHDZUGXFQAPQAHY-UHFFFAOYSA-N
XLogP0.29
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 ≤ 50.29
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-3-yl)-4-methylbenzenesulfonamide
CID 43258077
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 81038747
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 47171265
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95144968
5-amino-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-fluorobenzenesulfonamide
CID 61125691
3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
CID 62955842
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethylbenzenesulfonamide
CID 110603003
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate
CID 52512736
2-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 83107893
2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-sulfonamide
CID 61047462
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(ethylamino)pyrimidine-5-sulfonamide
CID 62145464
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 62133818

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide (CID 61127648) is 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c(N)c1.
What is the InChIKey of 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is HDZUGXFQAPQAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-9-2-3-12(11(13)6-9)20(17,18)14-7-10-4-5-19(15,16)8-10/h2-3,6,10,14H,4-5,7-8,13H2,1H3.
What are the key properties of 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide?
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 318.42 g/mol, XLogP of 0.29, 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-3-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 61127648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).