4-(cyclohexylamino)benzenesulfonic acid

C12H17NO3S — CID 141225645

IUPAC4-(cyclohexylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(NC2CCCCC2)cc1
InChIInChI=1S/C12H17NO3S/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h6-10,13H,1-5H2,(H,14,15,16)
InChIKeyACDGPKCPBFEVOD-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.68
Rot. Bonds3

About 4-(cyclohexylamino)benzenesulfonic acid

4-(cyclohexylamino)benzenesulfonic acid (PubChem CID 141225645) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-(cyclohexylamino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(cyclohexylamino)benzenesulfonic acid
PubChem CID141225645
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-(cyclohexylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(NC2CCCCC2)cc1
InChIInChI=1S/C12H17NO3S/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h6-10,13H,1-5H2,(H,14,15,16)
InChIKeyACDGPKCPBFEVOD-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclohexylamino)-N-propan-2-ylbenzenesulfonamide
CID 43454130
4-(cycloheptylamino)-N-propan-2-ylbenzenesulfonamide
CID 43454160
4-(cyclopentylamino)-N-propan-2-ylbenzenesulfonamide
CID 43454135
N-[4-(cyclopentylamino)phenyl]-4-methylbenzenesulfonamide
CID 70598205
N-[4-[[4-(cyclopentylamino)phenyl]sulfamoyl]phenyl]acetamide
CID 112980678
N-[4-(cycloheptylamino)phenyl]ethanesulfonamide
CID 60932393
3-acetamido-4-(cyclohexylamino)benzenesulfonic acid
CID 154273658
N-[4-(cyclopentylamino)phenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 112980658
N-[4-(cyclooctylamino)phenyl]cyclopropanecarboxamide
CID 29049901
1-cyclohexyl-3-[4-(cyclohexylamino)phenyl]urea
CID 112980754
N-[4-(cycloheptylamino)phenyl]-1,3-benzodioxole-5-sulfonamide
CID 112985026
(2S)-N-[4-(cyclohexylamino)phenyl]-2-methylsulfonylpropanamide
CID 95145385

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)benzenesulfonic acid?
The IUPAC name of 4-(cyclohexylamino)benzenesulfonic acid (CID 141225645) is 4-(cyclohexylamino)benzenesulfonic acid.
What is the SMILES notation for 4-(cyclohexylamino)benzenesulfonic acid?
The canonical SMILES for 4-(cyclohexylamino)benzenesulfonic acid is O=S(=O)(O)c1ccc(NC2CCCCC2)cc1.
What is the InChIKey of 4-(cyclohexylamino)benzenesulfonic acid?
The InChIKey is ACDGPKCPBFEVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h6-10,13H,1-5H2,(H,14,15,16).
What are the key properties of 4-(cyclohexylamino)benzenesulfonic acid?
4-(cyclohexylamino)benzenesulfonic acid has a molecular weight of 255.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)benzenesulfonic acid is sourced from PubChem (CID 141225645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).