3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide

C17H24N2O5S2 — CID 2952607

IUPAC3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H24N2O5S2/c20-17(18-15-8-11-25(21,22)13-15)14-6-5-7-16(12-14)26(23,24)19-9-3-1-2-4-10-19/h5-7,12,15H,1-4,8-11,13H2,(H,18,20)
InChIKeyILNCPLVDQAHMCG-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.17
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide

3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 2952607) has the molecular formula C17H24N2O5S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID2952607
Molecular FormulaC17H24N2O5S2
Molecular Weight400.52 g/mol
Exact Mass400.11
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H24N2O5S2/c20-17(18-15-8-11-25(21,22)13-15)14-6-5-7-16(12-14)26(23,24)19-9-3-1-2-4-10-19/h5-7,12,15H,1-4,8-11,13H2,(H,18,20)
InChIKeyILNCPLVDQAHMCG-UHFFFAOYSA-N
XLogP1.17
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide (CID 2952607) is 3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide is O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is ILNCPLVDQAHMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S2/c20-17(18-15-8-11-25(21,22)13-15)14-6-5-7-16(12-14)26(23,24)19-9-3-1-2-4-10-19/h5-7,12,15H,1-4,8-11,13H2,(H,18,20).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 400.52 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 2952607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).