5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate

C15H31N2O5S2- — CID 58436712

IUPAC5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate
SMILESCC(C)(C)S(=O)(=O)CCCCCNC(=O)NCCCCCS(=O)[O-]
InChIInChI=1S/C15H32N2O5S2/c1-15(2,3)24(21,22)13-9-5-7-11-17-14(18)16-10-6-4-8-12-23(19)20/h4-13H2,1-3H3,(H,19,20)(H2,16,17,18)/p-1
InChIKeyJZTXJWUYWZVDCI-UHFFFAOYSA-M
MW383.56 g/mol
LogP1.72
Rot. Bonds12

About 5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate

5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate (PubChem CID 58436712) has the molecular formula C15H31N2O5S2- and a molecular weight of 383.56 g/mol. Its IUPAC name is 5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate.

Molecular Properties

Compound Name5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate
PubChem CID58436712
Molecular FormulaC15H31N2O5S2-
Molecular Weight383.56 g/mol
Exact Mass383.17
IUPAC Name5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate
SMILESCC(C)(C)S(=O)(=O)CCCCCNC(=O)NCCCCCS(=O)[O-]
InChIInChI=1S/C15H32N2O5S2/c1-15(2,3)24(21,22)13-9-5-7-11-17-14(18)16-10-6-4-8-12-23(19)20/h4-13H2,1-3H3,(H,19,20)(H2,16,17,18)/p-1
InChIKeyJZTXJWUYWZVDCI-UHFFFAOYSA-M
XLogP1.72
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate?
The IUPAC name of 5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate (CID 58436712) is 5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate.
What is the SMILES notation for 5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate?
The canonical SMILES for 5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate is CC(C)(C)S(=O)(=O)CCCCCNC(=O)NCCCCCS(=O)[O-].
What is the InChIKey of 5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate?
The InChIKey is JZTXJWUYWZVDCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H32N2O5S2/c1-15(2,3)24(21,22)13-9-5-7-11-17-14(18)16-10-6-4-8-12-23(19)20/h4-13H2,1-3H3,(H,19,20)(H2,16,17,18)/p-1.
What are the key properties of 5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate?
5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate has a molecular weight of 383.56 g/mol, XLogP of 1.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butylsulfonylpentylcarbamoylamino)pentane-1-sulfinate is sourced from PubChem (CID 58436712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).