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

C12H23N3O4S — CID 110126681

IUPACN-[(4S,5S)-5-hydroxy-1-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(S(=O)(=O)N2CCCC2)CC[C@@H]1O
InChIInChI=1S/C12H23N3O4S/c1-10(16)13-11-4-8-15(9-5-12(11)17)20(18,19)14-6-2-3-7-14/h11-12,17H,2-9H2,1H3,(H,13,16)/t11-,12-/m0/s1
InChIKeyXSFODDIAFMZRKI-RYUDHWBXSA-N
MW305.40 g/mol
LogP-0.71
Rot. Bonds3

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

N-[(4S,5S)-5-hydroxy-1-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide (PubChem CID 110126681) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[(4S,5S)-5-hydroxy-1-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-hydroxy-1-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide
PubChem CID110126681
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC NameN-[(4S,5S)-5-hydroxy-1-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(S(=O)(=O)N2CCCC2)CC[C@@H]1O
InChIInChI=1S/C12H23N3O4S/c1-10(16)13-11-4-8-15(9-5-12(11)17)20(18,19)14-6-2-3-7-14/h11-12,17H,2-9H2,1H3,(H,13,16)/t11-,12-/m0/s1
InChIKeyXSFODDIAFMZRKI-RYUDHWBXSA-N
XLogP-0.71
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-0.71
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-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide?
The IUPAC name of N-[(4S,5S)-5-hydroxy-1-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide (CID 110126681) is N-[(4S,5S)-5-hydroxy-1-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide.
What is the SMILES notation for N-[(4S,5S)-5-hydroxy-1-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide?
The canonical SMILES for N-[(4S,5S)-5-hydroxy-1-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide is CC(=O)N[C@H]1CCN(S(=O)(=O)N2CCCC2)CC[C@@H]1O.
What is the InChIKey of N-[(4S,5S)-5-hydroxy-1-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide?
The InChIKey is XSFODDIAFMZRKI-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-10(16)13-11-4-8-15(9-5-12(11)17)20(18,19)14-6-2-3-7-14/h11-12,17H,2-9H2,1H3,(H,13,16)/t11-,12-/m0/s1.
What are the key properties of N-[(4S,5S)-5-hydroxy-1-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide?
N-[(4S,5S)-5-hydroxy-1-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide has a molecular weight of 305.40 g/mol, XLogP of -0.71, 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-pyrrolidin-1-ylsulfonylazepan-4-yl]acetamide is sourced from PubChem (CID 110126681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).