benzoic acid;heptane-3-sulfonamide

C14H23NO4S — CID 175186637

IUPACbenzoic acid;heptane-3-sulfonamide
SMILESCCCCC(CC)S(N)(=O)=O.O=C(O)c1ccccc1
InChIInChI=1S/C7H17NO2S.C7H6O2/c1-3-5-6-7(4-2)11(8,9)10;8-7(9)6-4-2-1-3-5-6/h7H,3-6H2,1-2H3,(H2,8,9,10);1-5H,(H,8,9)
InChIKeyHUWBFNMRNMKPJF-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.63
Rot. Bonds6

About benzoic acid;heptane-3-sulfonamide

benzoic acid;heptane-3-sulfonamide (PubChem CID 175186637) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is benzoic acid;heptane-3-sulfonamide.

Molecular Properties

Compound Namebenzoic acid;heptane-3-sulfonamide
PubChem CID175186637
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Namebenzoic acid;heptane-3-sulfonamide
SMILESCCCCC(CC)S(N)(=O)=O.O=C(O)c1ccccc1
InChIInChI=1S/C7H17NO2S.C7H6O2/c1-3-5-6-7(4-2)11(8,9)10;8-7(9)6-4-2-1-3-5-6/h7H,3-6H2,1-2H3,(H2,8,9,10);1-5H,(H,8,9)
InChIKeyHUWBFNMRNMKPJF-UHFFFAOYSA-N
XLogP2.63
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;heptane-3-sulfonamide?
The IUPAC name of benzoic acid;heptane-3-sulfonamide (CID 175186637) is benzoic acid;heptane-3-sulfonamide.
What is the SMILES notation for benzoic acid;heptane-3-sulfonamide?
The canonical SMILES for benzoic acid;heptane-3-sulfonamide is CCCCC(CC)S(N)(=O)=O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;heptane-3-sulfonamide?
The InChIKey is HUWBFNMRNMKPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2S.C7H6O2/c1-3-5-6-7(4-2)11(8,9)10;8-7(9)6-4-2-1-3-5-6/h7H,3-6H2,1-2H3,(H2,8,9,10);1-5H,(H,8,9).
What are the key properties of benzoic acid;heptane-3-sulfonamide?
benzoic acid;heptane-3-sulfonamide has a molecular weight of 301.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;heptane-3-sulfonamide is sourced from PubChem (CID 175186637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).