1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid

C14H25N3O5S — CID 147381803

IUPAC1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCC1OC1N1CCN(S(=O)(=O)NC2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C14H25N3O5S/c1-11-12(22-11)16-7-9-17(10-8-16)23(20,21)15-14(13(18)19)5-3-2-4-6-14/h11-12,15H,2-10H2,1H3,(H,18,19)
InChIKeyDLCVWVOKHAHKTI-UHFFFAOYSA-N
MW347.44 g/mol
LogP-0.03
Rot. Bonds5

About 1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid

1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 147381803) has the molecular formula C14H25N3O5S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID147381803
Molecular FormulaC14H25N3O5S
Molecular Weight347.44 g/mol
Exact Mass347.15
IUPAC Name1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCC1OC1N1CCN(S(=O)(=O)NC2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C14H25N3O5S/c1-11-12(22-11)16-7-9-17(10-8-16)23(20,21)15-14(13(18)19)5-3-2-4-6-14/h11-12,15H,2-10H2,1H3,(H,18,19)
InChIKeyDLCVWVOKHAHKTI-UHFFFAOYSA-N
XLogP-0.03
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid (CID 147381803) is 1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid is CC1OC1N1CCN(S(=O)(=O)NC2(C(=O)O)CCCCC2)CC1.
What is the InChIKey of 1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DLCVWVOKHAHKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O5S/c1-11-12(22-11)16-7-9-17(10-8-16)23(20,21)15-14(13(18)19)5-3-2-4-6-14/h11-12,15H,2-10H2,1H3,(H,18,19).
What are the key properties of 1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid?
1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-methyloxiran-2-yl)piperazin-1-yl]sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 147381803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).