4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid

C18H25NO5S — CID 120672800

IUPAC4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCCS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H25NO5S/c20-17(15-7-9-16(10-8-15)18(21)22)19-11-4-12-25(23,24)13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,19,20)(H,21,22)
InChIKeyGHUDDXUBSGKYJM-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.00
Rot. Bonds8

About 4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid

4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 120672800) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID120672800
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCCS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H25NO5S/c20-17(15-7-9-16(10-8-15)18(21)22)19-11-4-12-25(23,24)13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,19,20)(H,21,22)
InChIKeyGHUDDXUBSGKYJM-UHFFFAOYSA-N
XLogP2.00
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(benzylsulfamoyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672900
3-amino-N-(3-benzylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119727947
N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 87037014
4-[(benzylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525485
N-(3-benzylsulfonylpropyl)-4-phenylbenzamide
CID 55842064
N-(3-benzylsulfonylpropyl)-2-methylbenzamide
CID 47055994
[2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate
CID 166191912
1-benzylsulfonyl-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 55685731
4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784503
3-amino-N-(3-benzylsulfonylpropyl)-3-phenylpropanamide
CID 119950005
2-amino-N-(3-benzylsulfonylpropyl)-2-phenylpropanamide
CID 120589008
4-[(2-hydroxy-3-phenylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673460

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid (CID 120672800) is 4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCCCS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is GHUDDXUBSGKYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c20-17(15-7-9-16(10-8-15)18(21)22)19-11-4-12-25(23,24)13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,19,20)(H,21,22).
What are the key properties of 4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).