N-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide

C11H22N2O4S — CID 110126663

IUPACN-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide
SMILESCCCS(=O)(=O)N1CC[C@H](NC(C)=O)[C@@H](O)CC1
InChIInChI=1S/C11H22N2O4S/c1-3-8-18(16,17)13-6-4-10(12-9(2)14)11(15)5-7-13/h10-11,15H,3-8H2,1-2H3,(H,12,14)/t10-,11-/m0/s1
InChIKeyBBFJVVXJWJSZAR-QWRGUYRKSA-N
MW278.37 g/mol
LogP-0.31
Rot. Bonds4

About N-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide

N-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide (PubChem CID 110126663) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is N-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide
PubChem CID110126663
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC NameN-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide
SMILESCCCS(=O)(=O)N1CC[C@H](NC(C)=O)[C@@H](O)CC1
InChIInChI=1S/C11H22N2O4S/c1-3-8-18(16,17)13-6-4-10(12-9(2)14)11(15)5-7-13/h10-11,15H,3-8H2,1-2H3,(H,12,14)/t10-,11-/m0/s1
InChIKeyBBFJVVXJWJSZAR-QWRGUYRKSA-N
XLogP-0.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.31
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-propylsulfonylazepan-4-yl]acetamide?
The IUPAC name of N-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide (CID 110126663) is N-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide.
What is the SMILES notation for N-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide?
The canonical SMILES for N-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide is CCCS(=O)(=O)N1CC[C@H](NC(C)=O)[C@@H](O)CC1.
What is the InChIKey of N-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide?
The InChIKey is BBFJVVXJWJSZAR-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-3-8-18(16,17)13-6-4-10(12-9(2)14)11(15)5-7-13/h10-11,15H,3-8H2,1-2H3,(H,12,14)/t10-,11-/m0/s1.
What are the key properties of N-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide?
N-[(4S,5S)-5-hydroxy-1-propylsulfonylazepan-4-yl]acetamide has a molecular weight of 278.37 g/mol, XLogP of -0.31, 4 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-propylsulfonylazepan-4-yl]acetamide is sourced from PubChem (CID 110126663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).