4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide

C15H24N2O5S2 — CID 3188538

IUPAC4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C15H24N2O5S2/c1-3-17(4-2)24(20,21)15-9-7-14(8-10-15)23(18,19)16-12-13-6-5-11-22-13/h7-10,13,16H,3-6,11-12H2,1-2H3
InChIKeyYBFDNBSUPWRFCW-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.17
Rot. Bonds8

About 4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide

4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 3188538) has the molecular formula C15H24N2O5S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID3188538
Molecular FormulaC15H24N2O5S2
Molecular Weight376.50 g/mol
Exact Mass376.11
IUPAC Name4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C15H24N2O5S2/c1-3-17(4-2)24(20,21)15-9-7-14(8-10-15)23(18,19)16-12-13-6-5-11-22-13/h7-10,13,16H,3-6,11-12H2,1-2H3
InChIKeyYBFDNBSUPWRFCW-UHFFFAOYSA-N
XLogP1.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide (CID 3188538) is 4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is YBFDNBSUPWRFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5S2/c1-3-17(4-2)24(20,21)15-9-7-14(8-10-15)23(18,19)16-12-13-6-5-11-22-13/h7-10,13,16H,3-6,11-12H2,1-2H3.
What are the key properties of 4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 376.50 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 3188538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).