[1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone

C14H18N2O5S2 — CID 155959416

IUPAC[1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone
SMILESO=C(N1CCNS(=O)(=O)CC1)C1(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H18N2O5S2/c17-13(16-9-8-15-22(18,19)11-10-16)14(6-7-14)23(20,21)12-4-2-1-3-5-12/h1-5,15H,6-11H2
InChIKeyUKDVIMPPCFPPHJ-UHFFFAOYSA-N
MW358.44 g/mol
LogP-0.25
Rot. Bonds3

About [1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone

[1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone (PubChem CID 155959416) has the molecular formula C14H18N2O5S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is [1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone
PubChem CID155959416
Molecular FormulaC14H18N2O5S2
Molecular Weight358.44 g/mol
Exact Mass358.07
IUPAC Name[1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone
SMILESO=C(N1CCNS(=O)(=O)CC1)C1(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H18N2O5S2/c17-13(16-9-8-15-22(18,19)11-10-16)14(6-7-14)23(20,21)12-4-2-1-3-5-12/h1-5,15H,6-11H2
InChIKeyUKDVIMPPCFPPHJ-UHFFFAOYSA-N
XLogP-0.25
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone?
The IUPAC name of [1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone (CID 155959416) is [1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone.
What is the SMILES notation for [1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone?
The canonical SMILES for [1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone is O=C(N1CCNS(=O)(=O)CC1)C1(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone?
The InChIKey is UKDVIMPPCFPPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S2/c17-13(16-9-8-15-22(18,19)11-10-16)14(6-7-14)23(20,21)12-4-2-1-3-5-12/h1-5,15H,6-11H2.
What are the key properties of [1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone?
[1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone has a molecular weight of 358.44 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)cyclopropyl]-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)methanone is sourced from PubChem (CID 155959416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).