3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide

C11H18N2O4S2 — CID 43269074

IUPAC3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide
SMILESCCCN(CC)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H18N2O4S2/c1-3-8-13(4-2)19(16,17)11-7-5-6-10(9-11)18(12,14)15/h5-7,9H,3-4,8H2,1-2H3,(H2,12,14,15)
InChIKeyCXNDTCIJAAXXLY-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.75
Rot. Bonds6

About 3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide

3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide (PubChem CID 43269074) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide
PubChem CID43269074
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide
SMILESCCCN(CC)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H18N2O4S2/c1-3-8-13(4-2)19(16,17)11-7-5-6-10(9-11)18(12,14)15/h5-7,9H,3-4,8H2,1-2H3,(H2,12,14,15)
InChIKeyCXNDTCIJAAXXLY-UHFFFAOYSA-N
XLogP0.75
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-ethyl-3-N-(2-methoxyethyl)benzene-1,3-disulfonamide
CID 61384378
2-[propyl-(3-sulfamoylphenyl)sulfonylamino]acetic acid
CID 61008189
3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide
CID 43274039
2-[butyl-(3-sulfamoylphenyl)sulfonylamino]acetamide
CID 55702921
3-(3-aminoprop-1-ynyl)-N-ethyl-N-propylbenzenesulfonamide
CID 54926868
N-ethyl-N-[2-[ethyl-(3-hydroxyphenyl)sulfonylamino]ethyl]-3-hydroxybenzenesulfonamide
CID 46232296
3-(aminomethyl)-N,N-dipropylbenzenesulfonamide
CID 16791515
benzene-1,3-disulfonamide
CID 3090044
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60844426
N,N-dipropylbenzenesulfonamide
CID 4053954
3-fluoro-N-(2-hydroxyethyl)-N-propylbenzenesulfonamide
CID 3835270
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide?
The IUPAC name of 3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide (CID 43269074) is 3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide?
The canonical SMILES for 3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide is CCCN(CC)S(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide?
The InChIKey is CXNDTCIJAAXXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-3-8-13(4-2)19(16,17)11-7-5-6-10(9-11)18(12,14)15/h5-7,9H,3-4,8H2,1-2H3,(H2,12,14,15).
What are the key properties of 3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide?
3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide has a molecular weight of 306.41 g/mol, XLogP of 0.75, 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-propylbenzene-1,3-disulfonamide is sourced from PubChem (CID 43269074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).