3-acetamido-4-(cyclohexylamino)benzenesulfonic acid

C14H20N2O4S — CID 154273658

IUPAC3-acetamido-4-(cyclohexylamino)benzenesulfonic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)O)ccc1NC1CCCCC1
InChIInChI=1S/C14H20N2O4S/c1-10(17)15-14-9-12(21(18,19)20)7-8-13(14)16-11-5-3-2-4-6-11/h7-9,11,16H,2-6H2,1H3,(H,15,17)(H,18,19,20)
InChIKeyXZGUUZFMJXROHO-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.64
Rot. Bonds4

About 3-acetamido-4-(cyclohexylamino)benzenesulfonic acid

3-acetamido-4-(cyclohexylamino)benzenesulfonic acid (PubChem CID 154273658) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-acetamido-4-(cyclohexylamino)benzenesulfonic acid.

Molecular Properties

Compound Name3-acetamido-4-(cyclohexylamino)benzenesulfonic acid
PubChem CID154273658
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-acetamido-4-(cyclohexylamino)benzenesulfonic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)O)ccc1NC1CCCCC1
InChIInChI=1S/C14H20N2O4S/c1-10(17)15-14-9-12(21(18,19)20)7-8-13(14)16-11-5-3-2-4-6-11/h7-9,11,16H,2-6H2,1H3,(H,15,17)(H,18,19,20)
InChIKeyXZGUUZFMJXROHO-UHFFFAOYSA-N
XLogP2.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-(cyclohexylamino)benzenesulfonic acid?
The IUPAC name of 3-acetamido-4-(cyclohexylamino)benzenesulfonic acid (CID 154273658) is 3-acetamido-4-(cyclohexylamino)benzenesulfonic acid.
What is the SMILES notation for 3-acetamido-4-(cyclohexylamino)benzenesulfonic acid?
The canonical SMILES for 3-acetamido-4-(cyclohexylamino)benzenesulfonic acid is CC(=O)Nc1cc(S(=O)(=O)O)ccc1NC1CCCCC1.
What is the InChIKey of 3-acetamido-4-(cyclohexylamino)benzenesulfonic acid?
The InChIKey is XZGUUZFMJXROHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10(17)15-14-9-12(21(18,19)20)7-8-13(14)16-11-5-3-2-4-6-11/h7-9,11,16H,2-6H2,1H3,(H,15,17)(H,18,19,20).
What are the key properties of 3-acetamido-4-(cyclohexylamino)benzenesulfonic acid?
3-acetamido-4-(cyclohexylamino)benzenesulfonic acid has a molecular weight of 312.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-(cyclohexylamino)benzenesulfonic acid is sourced from PubChem (CID 154273658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).