3-methylheptane-4-sulfonamide

C8H19NO2S — CID 87086949

IUPAC3-methylheptane-4-sulfonamide
SMILESCCCC(C(C)CC)S(N)(=O)=O
InChIInChI=1S/C8H19NO2S/c1-4-6-8(7(3)5-2)12(9,10)11/h7-8H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeyXZUUVRRMUYCWKI-UHFFFAOYSA-N
MW193.31 g/mol
LogP1.49
Rot. Bonds5

About 3-methylheptane-4-sulfonamide

3-methylheptane-4-sulfonamide (PubChem CID 87086949) has the molecular formula C8H19NO2S and a molecular weight of 193.31 g/mol. Its IUPAC name is 3-methylheptane-4-sulfonamide.

Molecular Properties

Compound Name3-methylheptane-4-sulfonamide
PubChem CID87086949
Molecular FormulaC8H19NO2S
Molecular Weight193.31 g/mol
Exact Mass193.11
IUPAC Name3-methylheptane-4-sulfonamide
SMILESCCCC(C(C)CC)S(N)(=O)=O
InChIInChI=1S/C8H19NO2S/c1-4-6-8(7(3)5-2)12(9,10)11/h7-8H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeyXZUUVRRMUYCWKI-UHFFFAOYSA-N
XLogP1.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylheptane-4-sulfonamide?
The IUPAC name of 3-methylheptane-4-sulfonamide (CID 87086949) is 3-methylheptane-4-sulfonamide.
What is the SMILES notation for 3-methylheptane-4-sulfonamide?
The canonical SMILES for 3-methylheptane-4-sulfonamide is CCCC(C(C)CC)S(N)(=O)=O.
What is the InChIKey of 3-methylheptane-4-sulfonamide?
The InChIKey is XZUUVRRMUYCWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2S/c1-4-6-8(7(3)5-2)12(9,10)11/h7-8H,4-6H2,1-3H3,(H2,9,10,11).
What are the key properties of 3-methylheptane-4-sulfonamide?
3-methylheptane-4-sulfonamide has a molecular weight of 193.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptane-4-sulfonamide is sourced from PubChem (CID 87086949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).