[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid

C17H34N2O4S — CID 141050239

IUPAC[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid
SMILESC=CCCNCCCCCCOC1CCC(CNS(=O)(=O)O)CC1
InChIInChI=1S/C17H34N2O4S/c1-2-3-12-18-13-6-4-5-7-14-23-17-10-8-16(9-11-17)15-19-24(20,21)22/h2,16-19H,1,3-15H2,(H,20,21,22)
InChIKeyJMUVXTKFRXWMRH-UHFFFAOYSA-N
MW362.54 g/mol
LogP2.68
Rot. Bonds14

About [4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid

[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid (PubChem CID 141050239) has the molecular formula C17H34N2O4S and a molecular weight of 362.54 g/mol. Its IUPAC name is [4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid.

Molecular Properties

Compound Name[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid
PubChem CID141050239
Molecular FormulaC17H34N2O4S
Molecular Weight362.54 g/mol
Exact Mass362.22
IUPAC Name[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid
SMILESC=CCCNCCCCCCOC1CCC(CNS(=O)(=O)O)CC1
InChIInChI=1S/C17H34N2O4S/c1-2-3-12-18-13-6-4-5-7-14-23-17-10-8-16(9-11-17)15-19-24(20,21)22/h2,16-19H,1,3-15H2,(H,20,21,22)
InChIKeyJMUVXTKFRXWMRH-UHFFFAOYSA-N
XLogP2.68
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methyl]naphthalene-1-sulfonamide
CID 141050204
4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine
CID 174464213
5-bromo-N-[[4-[4-(but-3-enylamino)butoxy]cyclohexyl]methyl]thiophene-2-carboxamide
CID 141050230
N-but-3-enyl-4-piperidin-4-yloxybutan-1-amine
CID 141050441
N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide
CID 141050431
4-[6-(but-3-enylamino)hexoxy]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 141050434
4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide
CID 141050426
N-(cyclopropylmethyl)-6-piperidin-4-yloxyhexan-1-amine
CID 69287990
3-[(but-3-enylamino)methyl]cyclopentan-1-ol
CID 106128983
1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane
CID 19380422
1-(3-hept-6-enoxycyclobutyl)-N-methylmethanamine
CID 107007732
2-(but-3-enylamino)ethanesulfonic acid
CID 87607348

Frequently Asked Questions

What is the IUPAC name of [4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid?
The IUPAC name of [4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid (CID 141050239) is [4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid.
What is the SMILES notation for [4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid?
The canonical SMILES for [4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid is C=CCCNCCCCCCOC1CCC(CNS(=O)(=O)O)CC1.
What is the InChIKey of [4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid?
The InChIKey is JMUVXTKFRXWMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O4S/c1-2-3-12-18-13-6-4-5-7-14-23-17-10-8-16(9-11-17)15-19-24(20,21)22/h2,16-19H,1,3-15H2,(H,20,21,22).
What are the key properties of [4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid?
[4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid has a molecular weight of 362.54 g/mol, XLogP of 2.68, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(but-3-enylamino)hexoxy]cyclohexyl]methylsulfamic acid is sourced from PubChem (CID 141050239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).