4-(cyclohexylamino)butane-1-sulfonic acid

C10H21NO3S — CID 11207078

IUPAC4-(cyclohexylamino)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNC1CCCCC1
InChIInChI=1S/C10H21NO3S/c12-15(13,14)9-5-4-8-11-10-6-2-1-3-7-10/h10-11H,1-9H2,(H,12,13,14)
InChIKeyXNPKNHHFCKSMRV-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.58
Rot. Bonds6

About 4-(cyclohexylamino)butane-1-sulfonic acid

4-(cyclohexylamino)butane-1-sulfonic acid (PubChem CID 11207078) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-(cyclohexylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(cyclohexylamino)butane-1-sulfonic acid
PubChem CID11207078
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name4-(cyclohexylamino)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNC1CCCCC1
InChIInChI=1S/C10H21NO3S/c12-15(13,14)9-5-4-8-11-10-6-2-1-3-7-10/h10-11H,1-9H2,(H,12,13,14)
InChIKeyXNPKNHHFCKSMRV-UHFFFAOYSA-N
XLogP1.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Cyclohexylamino)-1-propanesulfonic acid
CID 70815
2-(Cyclohexylamino)ethanesulfonic acid
CID 66898
2-(Cyclohexylazaniumyl)ethanesulfonate
CID 3852474
Cyclohexyl-[2-(trihydroxy-lambda4-sulfanyl)ethyl]azanium
CID 78225627
N-cyclohexyl-2-(cyclopropylamino)ethanesulfonamide
CID 45480038
Ethanesulfonic acid, 2-(cyclohexylamino)-, sodium salt (1:1)
CID 23666805
Ethanethiol, 2-(cyclohexylamino)-, hydrogen sulfate (ester)
CID 210269
2-(Cyclohexylamino)-1-propanesulfonic acid
CID 19790457
Sodium 3-(cyclohexylamino)propane-1-sulfonate
CID 23666801
2-(Cyclohexylamino)ethanesulfinic acid
CID 42627234
Ethanesulfonic acid, 2-(dodecylamino)-
CID 4364263
1-Propanesulfonic acid, 3-(pentylamino)-
CID 11171821

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)butane-1-sulfonic acid?
The IUPAC name of 4-(cyclohexylamino)butane-1-sulfonic acid (CID 11207078) is 4-(cyclohexylamino)butane-1-sulfonic acid.
What is the SMILES notation for 4-(cyclohexylamino)butane-1-sulfonic acid?
The canonical SMILES for 4-(cyclohexylamino)butane-1-sulfonic acid is O=S(=O)(O)CCCCNC1CCCCC1.
What is the InChIKey of 4-(cyclohexylamino)butane-1-sulfonic acid?
The InChIKey is XNPKNHHFCKSMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c12-15(13,14)9-5-4-8-11-10-6-2-1-3-7-10/h10-11H,1-9H2,(H,12,13,14).
What are the key properties of 4-(cyclohexylamino)butane-1-sulfonic acid?
4-(cyclohexylamino)butane-1-sulfonic acid has a molecular weight of 235.35 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)butane-1-sulfonic acid is sourced from PubChem (CID 11207078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).