3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid

C10H21NO4S — CID 142679215

IUPAC3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid
SMILESCOC1CCC(NCCCS(=O)(=O)O)CC1
InChIInChI=1S/C10H21NO4S/c1-15-10-5-3-9(4-6-10)11-7-2-8-16(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14)
InChIKeyLEWGGAQQAKWKGG-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.81
Rot. Bonds6

About 3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid

3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid (PubChem CID 142679215) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid
PubChem CID142679215
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid
SMILESCOC1CCC(NCCCS(=O)(=O)O)CC1
InChIInChI=1S/C10H21NO4S/c1-15-10-5-3-9(4-6-10)11-7-2-8-16(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14)
InChIKeyLEWGGAQQAKWKGG-UHFFFAOYSA-N
XLogP0.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(2-Propan-2-ylsulfonylethylamino)cyclohexan-1-ol
CID 57992763
3-[[(1S,2S)-2-(phosphanylmethoxy)cyclohexyl]amino]propane-1-sulfonic acid
CID 58794605
4-(2-Methylsulfonylethylamino)cyclohexan-1-ol
CID 70946592
3-(Cyclohexylamino)-2-methoxypropane-1-sulfonic acid
CID 129037301
3-(Cyclohexylamino)-2-cyclohexyloxypropane-1-sulfonic acid
CID 129037310
Sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate
CID 140893530
[4-(Propylamino)cyclohexyl] methanesulfonate
CID 163816725
(1r,4r)-4-(Methylamino)cyclohexyl methanesulfonate
CID 165915000
N-(4-hydroxycyclohexyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54973943
N-(4-hydroxycyclohexyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54973993
2-(ethylamino)-N-(4-hydroxycyclohexyl)ethanesulfonamide
CID 61546374
4-(1-Methylsulfonylpropan-2-ylamino)cyclohexan-1-ol
CID 64630099

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid (CID 142679215) is 3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid is COC1CCC(NCCCS(=O)(=O)O)CC1.
What is the InChIKey of 3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid?
The InChIKey is LEWGGAQQAKWKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-15-10-5-3-9(4-6-10)11-7-2-8-16(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14).
What are the key properties of 3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid?
3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid has a molecular weight of 251.35 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxycyclohexyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 142679215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).