3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid

C11H21N3O5S — CID 63043374

IUPAC3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESNS(=O)(=O)CCCNC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C11H21N3O5S/c12-20(18,19)6-2-5-13-11(17)14-9-4-1-3-8(7-9)10(15)16/h8-9H,1-7H2,(H,15,16)(H2,12,18,19)(H2,13,14,17)
InChIKeyQNOJPJRDCRMWIY-UHFFFAOYSA-N
MW307.37 g/mol
LogP-0.39
Rot. Bonds6

About 3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid

3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 63043374) has the molecular formula C11H21N3O5S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID63043374
Molecular FormulaC11H21N3O5S
Molecular Weight307.37 g/mol
Exact Mass307.12
IUPAC Name3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESNS(=O)(=O)CCCNC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C11H21N3O5S/c12-20(18,19)6-2-5-13-11(17)14-9-4-1-3-8(7-9)10(15)16/h8-9H,1-7H2,(H,15,16)(H2,12,18,19)(H2,13,14,17)
InChIKeyQNOJPJRDCRMWIY-UHFFFAOYSA-N
XLogP-0.39
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-sulfamoylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043362
3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106039169
3-[3-(ethylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63041759
3-(3-ethoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55146734
3-[4-(dimethylamino)butylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63044112
3-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55175732
2-(3-sulfamoylpropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 113361074
1-cyclobutyl-3-(3-methylsulfonylpropyl)urea
CID 115617843
cis-(1R,3S)-3-[(5-amino-5-oxopentyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173693
4-(3-sulfamoylpropylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79215980
3-(cycloheptylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043004
4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122024453

Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 63043374) is 3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid is NS(=O)(=O)CCCNC(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is QNOJPJRDCRMWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O5S/c12-20(18,19)6-2-5-13-11(17)14-9-4-1-3-8(7-9)10(15)16/h8-9H,1-7H2,(H,15,16)(H2,12,18,19)(H2,13,14,17).
What are the key properties of 3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid?
3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of -0.39, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfamoylpropylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63043374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).