3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide

C12H25N3O4S — CID 131918299

IUPAC3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide
SMILESCC(=O)N1CCN(CCCS(=O)(=O)N(C)C)CC(O)C1
InChIInChI=1S/C12H25N3O4S/c1-11(16)15-7-6-14(9-12(17)10-15)5-4-8-20(18,19)13(2)3/h12,17H,4-10H2,1-3H3
InChIKeyGKSPPNMWROBMGL-UHFFFAOYSA-N
MW307.42 g/mol
LogP-1.21
Rot. Bonds5

About 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide

3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide (PubChem CID 131918299) has the molecular formula C12H25N3O4S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide
PubChem CID131918299
Molecular FormulaC12H25N3O4S
Molecular Weight307.42 g/mol
Exact Mass307.16
IUPAC Name3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide
SMILESCC(=O)N1CCN(CCCS(=O)(=O)N(C)C)CC(O)C1
InChIInChI=1S/C12H25N3O4S/c1-11(16)15-7-6-14(9-12(17)10-15)5-4-8-20(18,19)13(2)3/h12,17H,4-10H2,1-3H3
InChIKeyGKSPPNMWROBMGL-UHFFFAOYSA-N
XLogP-1.21
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide (CID 131918299) is 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide is CC(=O)N1CCN(CCCS(=O)(=O)N(C)C)CC(O)C1.
What is the InChIKey of 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is GKSPPNMWROBMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4S/c1-11(16)15-7-6-14(9-12(17)10-15)5-4-8-20(18,19)13(2)3/h12,17H,4-10H2,1-3H3.
What are the key properties of 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide?
3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 307.42 g/mol, XLogP of -1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 131918299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).