N-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide

C14H22N2O3S2 — CID 95307492

IUPACN-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide
SMILESO=[S@](CCNS(=O)(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C14H22N2O3S2/c17-20(14-8-4-3-5-9-14)13-10-15-21(18,19)16-11-6-1-2-7-12-16/h3-5,8-9,15H,1-2,6-7,10-13H2/t20-/m1/s1
InChIKeyDGFFIIJOUKLKLA-HXUWFJFHSA-N
MW330.47 g/mol
LogP1.50
Rot. Bonds6

About N-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide

N-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide (PubChem CID 95307492) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is N-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide
PubChem CID95307492
Molecular FormulaC14H22N2O3S2
Molecular Weight330.47 g/mol
Exact Mass330.11
IUPAC NameN-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide
SMILESO=[S@](CCNS(=O)(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C14H22N2O3S2/c17-20(14-8-4-3-5-9-14)13-10-15-21(18,19)16-11-6-1-2-7-12-16/h3-5,8-9,15H,1-2,6-7,10-13H2/t20-/m1/s1
InChIKeyDGFFIIJOUKLKLA-HXUWFJFHSA-N
XLogP1.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide?
The IUPAC name of N-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide (CID 95307492) is N-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide?
The canonical SMILES for N-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide is O=[S@](CCNS(=O)(=O)N1CCCCCC1)c1ccccc1.
What is the InChIKey of N-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide?
The InChIKey is DGFFIIJOUKLKLA-HXUWFJFHSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c17-20(14-8-4-3-5-9-14)13-10-15-21(18,19)16-11-6-1-2-7-12-16/h3-5,8-9,15H,1-2,6-7,10-13H2/t20-/m1/s1.
What are the key properties of N-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide?
N-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide has a molecular weight of 330.47 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(R)-phenylsulfinyl]ethyl]azepane-1-sulfonamide is sourced from PubChem (CID 95307492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).