N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide

C7H12N2O4S2 — CID 62084754

IUPACN-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide
SMILESN#CCNS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H12N2O4S2/c8-3-4-9-15(12,13)7-1-5-14(10,11)6-2-7/h7,9H,1-2,4-6H2
InChIKeyVAJLQGIWHJBFLH-UHFFFAOYSA-N
MW252.32 g/mol
LogP-0.99
Rot. Bonds3

About N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide

N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 62084754) has the molecular formula C7H12N2O4S2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID62084754
Molecular FormulaC7H12N2O4S2
Molecular Weight252.32 g/mol
Exact Mass252.02
IUPAC NameN-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide
SMILESN#CCNS(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H12N2O4S2/c8-3-4-9-15(12,13)7-1-5-14(10,11)6-2-7/h7,9H,1-2,4-6H2
InChIKeyVAJLQGIWHJBFLH-UHFFFAOYSA-N
XLogP-0.99
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1,1-dioxothiane-4-sulfonamide
CID 62086014
N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084947
N-(2-cyanopropan-2-yl)-1,1-dioxothiane-4-sulfonamide
CID 62084942
N-[(2R)-2-hydroxypropyl]-1,1-dioxothiane-4-sulfonamide
CID 83030738
1,1-dioxo-N-prop-2-enylthiane-4-sulfonamide
CID 62734059
3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide
CID 55102041
N-(2-hydroxy-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide
CID 65113264
N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide
CID 66091585
N-(6-chlorohexyl)-1,1-dioxothiane-4-sulfonamide
CID 107849074
N-[(4-chlorocyclohexyl)methyl]-1,1-dioxothiane-4-sulfonamide
CID 106136195
4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid
CID 103153587
N-(5-amino-2,2-dimethylpentyl)-1,1-dioxothiane-4-sulfonamide
CID 106141685

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide (CID 62084754) is N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide is N#CCNS(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is VAJLQGIWHJBFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S2/c8-3-4-9-15(12,13)7-1-5-14(10,11)6-2-7/h7,9H,1-2,4-6H2.
What are the key properties of N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide?
N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 252.32 g/mol, XLogP of -0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 62084754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).