N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide

C12H22BrNO4S2 — CID 114293740

IUPACN-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NC2(CBr)CCCCC2)CC1
InChIInChI=1S/C12H22BrNO4S2/c13-10-12(6-2-1-3-7-12)14-20(17,18)11-4-8-19(15,16)9-5-11/h11,14H,1-10H2
InChIKeyGEANOUSANRBIJY-UHFFFAOYSA-N
MW388.35 g/mol
LogP1.58
Rot. Bonds4

About N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide

N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide (PubChem CID 114293740) has the molecular formula C12H22BrNO4S2 and a molecular weight of 388.35 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide
PubChem CID114293740
Molecular FormulaC12H22BrNO4S2
Molecular Weight388.35 g/mol
Exact Mass387.02
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NC2(CBr)CCCCC2)CC1
InChIInChI=1S/C12H22BrNO4S2/c13-10-12(6-2-1-3-7-12)14-20(17,18)11-4-8-19(15,16)9-5-11/h11,14H,1-10H2
InChIKeyGEANOUSANRBIJY-UHFFFAOYSA-N
XLogP1.58
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide (CID 114293740) is N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)NC2(CBr)CCCCC2)CC1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide?
The InChIKey is GEANOUSANRBIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO4S2/c13-10-12(6-2-1-3-7-12)14-20(17,18)11-4-8-19(15,16)9-5-11/h11,14H,1-10H2.
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide?
N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide has a molecular weight of 388.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 114293740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).