3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide

C13H24ClNO4S — CID 60958488

IUPAC3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)N(CC1CCCO1)CC1CCCO1
InChIInChI=1S/C13H24ClNO4S/c14-6-3-9-20(16,17)15(10-12-4-1-7-18-12)11-13-5-2-8-19-13/h12-13H,1-11H2
InChIKeyBDTXILPAHRDIDZ-UHFFFAOYSA-N
MW325.86 g/mol
LogP1.61
Rot. Bonds8

About 3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide

3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide (PubChem CID 60958488) has the molecular formula C13H24ClNO4S and a molecular weight of 325.86 g/mol. Its IUPAC name is 3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide
PubChem CID60958488
Molecular FormulaC13H24ClNO4S
Molecular Weight325.86 g/mol
Exact Mass325.11
IUPAC Name3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)N(CC1CCCO1)CC1CCCO1
InChIInChI=1S/C13H24ClNO4S/c14-6-3-9-20(16,17)15(10-12-4-1-7-18-12)11-13-5-2-8-19-13/h12-13H,1-11H2
InChIKeyBDTXILPAHRDIDZ-UHFFFAOYSA-N
XLogP1.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide (CID 60958488) is 3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide is O=S(=O)(CCCCl)N(CC1CCCO1)CC1CCCO1.
What is the InChIKey of 3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide?
The InChIKey is BDTXILPAHRDIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO4S/c14-6-3-9-20(16,17)15(10-12-4-1-7-18-12)11-13-5-2-8-19-13/h12-13H,1-11H2.
What are the key properties of 3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide?
3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide has a molecular weight of 325.86 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-bis(oxolan-2-ylmethyl)propane-1-sulfonamide is sourced from PubChem (CID 60958488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).