3-(azepan-1-ylsulfonyl)-N-ethylbenzamide

C15H22N2O3S — CID 1217149

IUPAC3-(azepan-1-ylsulfonyl)-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H22N2O3S/c1-2-16-15(18)13-8-7-9-14(12-13)21(19,20)17-10-5-3-4-6-11-17/h7-9,12H,2-6,10-11H2,1H3,(H,16,18)
InChIKeyRMHMLJNDSPOCBB-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.00
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-ethylbenzamide

3-(azepan-1-ylsulfonyl)-N-ethylbenzamide (PubChem CID 1217149) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-ethylbenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-ethylbenzamide
PubChem CID1217149
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-(azepan-1-ylsulfonyl)-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H22N2O3S/c1-2-16-15(18)13-8-7-9-14(12-13)21(19,20)17-10-5-3-4-6-11-17/h7-9,12H,2-6,10-11H2,1H3,(H,16,18)
InChIKeyRMHMLJNDSPOCBB-UHFFFAOYSA-N
XLogP2.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-ethylbenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-ethylbenzamide (CID 1217149) is 3-(azepan-1-ylsulfonyl)-N-ethylbenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-ethylbenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-ethylbenzamide is CCNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-ethylbenzamide?
The InChIKey is RMHMLJNDSPOCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-16-15(18)13-8-7-9-14(12-13)21(19,20)17-10-5-3-4-6-11-17/h7-9,12H,2-6,10-11H2,1H3,(H,16,18).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-ethylbenzamide?
3-(azepan-1-ylsulfonyl)-N-ethylbenzamide has a molecular weight of 310.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-ethylbenzamide is sourced from PubChem (CID 1217149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).