5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide

C14H22N2O3S2 — CID 96527844

IUPAC5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide
SMILESCNS(=O)(=O)c1csc(C(=O)N2C[C@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C14H22N2O3S2/c1-10-5-4-6-11(2)16(8-10)14(17)13-7-12(9-20-13)21(18,19)15-3/h7,9-11,15H,4-6,8H2,1-3H3/t10-,11+/m1/s1
InChIKeyDIYCHQQKXZSVAW-MNOVXSKESA-N
MW330.48 g/mol
LogP2.31
Rot. Bonds3

About 5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide

5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide (PubChem CID 96527844) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide
PubChem CID96527844
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Name5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide
SMILESCNS(=O)(=O)c1csc(C(=O)N2C[C@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C14H22N2O3S2/c1-10-5-4-6-11(2)16(8-10)14(17)13-7-12(9-20-13)21(18,19)15-3/h7,9-11,15H,4-6,8H2,1-3H3/t10-,11+/m1/s1
InChIKeyDIYCHQQKXZSVAW-MNOVXSKESA-N
XLogP2.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide?
The IUPAC name of 5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide (CID 96527844) is 5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for 5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide?
The canonical SMILES for 5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide is CNS(=O)(=O)c1csc(C(=O)N2C[C@H](C)CCC[C@@H]2C)c1.
What is the InChIKey of 5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide?
The InChIKey is DIYCHQQKXZSVAW-MNOVXSKESA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-10-5-4-6-11(2)16(8-10)14(17)13-7-12(9-20-13)21(18,19)15-3/h7,9-11,15H,4-6,8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of 5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide?
5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide has a molecular weight of 330.48 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 96527844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).