2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid

C10H18N2O5S — CID 55004465

IUPAC2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid
SMILESCC(=O)N1CCCN(S(=O)(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C10H18N2O5S/c1-8(10(14)15)18(16,17)12-5-3-4-11(6-7-12)9(2)13/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyPDZWIOBTBVWEON-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.66
Rot. Bonds3

About 2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid

2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid (PubChem CID 55004465) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid
PubChem CID55004465
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid
SMILESCC(=O)N1CCCN(S(=O)(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C10H18N2O5S/c1-8(10(14)15)18(16,17)12-5-3-4-11(6-7-12)9(2)13/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyPDZWIOBTBVWEON-UHFFFAOYSA-N
XLogP-0.66
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid?
The IUPAC name of 2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid (CID 55004465) is 2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid?
The canonical SMILES for 2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid is CC(=O)N1CCCN(S(=O)(=O)C(C)C(=O)O)CC1.
What is the InChIKey of 2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid?
The InChIKey is PDZWIOBTBVWEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-8(10(14)15)18(16,17)12-5-3-4-11(6-7-12)9(2)13/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid?
2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid has a molecular weight of 278.33 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 55004465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).