3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide

C12H20N2O4S2 — CID 43274039

IUPAC3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide
SMILESCCN(CC(C)C)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O4S2/c1-4-14(9-10(2)3)20(17,18)12-7-5-6-11(8-12)19(13,15)16/h5-8,10H,4,9H2,1-3H3,(H2,13,15,16)
InChIKeyCBOWXYWSOPNNMF-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.00
Rot. Bonds6

About 3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide

3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide (PubChem CID 43274039) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide
PubChem CID43274039
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Name3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide
SMILESCCN(CC(C)C)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O4S2/c1-4-14(9-10(2)3)20(17,18)12-7-5-6-11(8-12)19(13,15)16/h5-8,10H,4,9H2,1-3H3,(H2,13,15,16)
InChIKeyCBOWXYWSOPNNMF-UHFFFAOYSA-N
XLogP1.00
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide
CID 43269074
3-N-ethyl-3-N-(2-methoxyethyl)benzene-1,3-disulfonamide
CID 61384378
2-[propyl-(3-sulfamoylphenyl)sulfonylamino]acetic acid
CID 61008189
5-[ethyl(2-methylpropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 43273626
2-[butyl-(3-sulfamoylphenyl)sulfonylamino]acetamide
CID 55702921
4-bromo-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 60765605
N,N-diethyl-3-(1-hydroxyethyl)benzenesulfonamide
CID 43507253
benzene-1,3-disulfonamide
CID 3090044
4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 65482594
3-acetyl-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 60539379
3-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 60539740
N-(2-cyanopropyl)-N-ethyl-3-methylbenzenesulfonamide
CID 47387967

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide?
The IUPAC name of 3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide (CID 43274039) is 3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide is CCN(CC(C)C)S(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide?
The InChIKey is CBOWXYWSOPNNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-4-14(9-10(2)3)20(17,18)12-7-5-6-11(8-12)19(13,15)16/h5-8,10H,4,9H2,1-3H3,(H2,13,15,16).
What are the key properties of 3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide?
3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide has a molecular weight of 320.44 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide is sourced from PubChem (CID 43274039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).