3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid

C14H20N2O4S — CID 61405423

IUPAC3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N2CCCNCC2)cc1
InChIInChI=1S/C14H20N2O4S/c17-14(18)7-4-12-2-5-13(6-3-12)21(19,20)16-10-1-8-15-9-11-16/h2-3,5-6,15H,1,4,7-11H2,(H,17,18)
InChIKeyGMHVUTFYQGPAGH-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.69
Rot. Bonds5

About 3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid

3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid (PubChem CID 61405423) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid
PubChem CID61405423
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N2CCCNCC2)cc1
InChIInChI=1S/C14H20N2O4S/c17-14(18)7-4-12-2-5-13(6-3-12)21(19,20)16-10-1-8-15-9-11-16/h2-3,5-6,15H,1,4,7-11H2,(H,17,18)
InChIKeyGMHVUTFYQGPAGH-UHFFFAOYSA-N
XLogP0.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride
CID 120999364
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119576915
1-[4-(3-methylbutyl)phenyl]sulfonylpiperazine
CID 119961769
3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 119190952
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-piperidin-3-ylpropanamide
CID 119424951
N-methyl-N-piperidin-4-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 119442142
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
CID 61226806
N-pyrrolidin-3-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119450219
3-(4-piperidin-1-ylsulfonylphenyl)-N-pyrrolidin-3-ylpropanamide
CID 119450862

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid (CID 61405423) is 3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)N2CCCNCC2)cc1.
What is the InChIKey of 3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid?
The InChIKey is GMHVUTFYQGPAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c17-14(18)7-4-12-2-5-13(6-3-12)21(19,20)16-10-1-8-15-9-11-16/h2-3,5-6,15H,1,4,7-11H2,(H,17,18).
What are the key properties of 3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid?
3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid has a molecular weight of 312.39 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid is sourced from PubChem (CID 61405423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).