N-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide

C11H22N2O4S — CID 110126661

IUPACN-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCN(S(C)(=O)=O)CC[C@@H]1O
InChIInChI=1S/C11H22N2O4S/c1-8(2)11(15)12-9-4-6-13(18(3,16)17)7-5-10(9)14/h8-10,14H,4-7H2,1-3H3,(H,12,15)/t9-,10-/m0/s1
InChIKeyUUUVACHDTAOZFF-UWVGGRQHSA-N
MW278.37 g/mol
LogP-0.46
Rot. Bonds3

About N-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide

N-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide (PubChem CID 110126661) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is N-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide
PubChem CID110126661
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC NameN-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCN(S(C)(=O)=O)CC[C@@H]1O
InChIInChI=1S/C11H22N2O4S/c1-8(2)11(15)12-9-4-6-13(18(3,16)17)7-5-10(9)14/h8-10,14H,4-7H2,1-3H3,(H,12,15)/t9-,10-/m0/s1
InChIKeyUUUVACHDTAOZFF-UWVGGRQHSA-N
XLogP-0.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide (CID 110126661) is N-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide is CC(C)C(=O)N[C@H]1CCN(S(C)(=O)=O)CC[C@@H]1O.
What is the InChIKey of N-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide?
The InChIKey is UUUVACHDTAOZFF-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-8(2)11(15)12-9-4-6-13(18(3,16)17)7-5-10(9)14/h8-10,14H,4-7H2,1-3H3,(H,12,15)/t9-,10-/m0/s1.
What are the key properties of N-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide?
N-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide has a molecular weight of 278.37 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-5-hydroxy-1-methylsulfonylazepan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110126661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).