4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide

C11H19N3O4S2 — CID 43546293

IUPAC4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
SMILESCC(N)c1ccc(S(=O)(=O)NCCNS(C)(=O)=O)cc1
InChIInChI=1S/C11H19N3O4S2/c1-9(12)10-3-5-11(6-4-10)20(17,18)14-8-7-13-19(2,15)16/h3-6,9,13-14H,7-8,12H2,1-2H3
InChIKeyCMBPRIUJLWNDFN-UHFFFAOYSA-N
MW321.42 g/mol
LogP-0.47
Rot. Bonds7

About 4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide

4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide (PubChem CID 43546293) has the molecular formula C11H19N3O4S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
PubChem CID43546293
Molecular FormulaC11H19N3O4S2
Molecular Weight321.42 g/mol
Exact Mass321.08
IUPAC Name4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
SMILESCC(N)c1ccc(S(=O)(=O)NCCNS(C)(=O)=O)cc1
InChIInChI=1S/C11H19N3O4S2/c1-9(12)10-3-5-11(6-4-10)20(17,18)14-8-7-13-19(2,15)16/h3-6,9,13-14H,7-8,12H2,1-2H3
InChIKeyCMBPRIUJLWNDFN-UHFFFAOYSA-N
XLogP-0.47
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-hydroxyethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43546344
4-(1-aminoethyl)-N-pentylbenzenesulfonamide
CID 43095770
4-(1-aminoethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63959615
4-amino-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43545911
methyl 3-[[4-(1-aminoethyl)phenyl]sulfonylamino]propanoate
CID 61295392
4-hydrazinyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43546298
N-[[4-(1-aminoethyl)phenyl]methyl]methanesulfonamide
CID 119990191
4-(2-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 79185763
4-(1-aminoethyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 43097507
4-(1-aminoethyl)-N-(cyclobutylmethyl)benzenesulfonamide
CID 43298854
ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate
CID 54921028
4-(1-aminoethyl)-N-tert-butylbenzenesulfonamide
CID 43102631

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide?
The IUPAC name of 4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide (CID 43546293) is 4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide is CC(N)c1ccc(S(=O)(=O)NCCNS(C)(=O)=O)cc1.
What is the InChIKey of 4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide?
The InChIKey is CMBPRIUJLWNDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S2/c1-9(12)10-3-5-11(6-4-10)20(17,18)14-8-7-13-19(2,15)16/h3-6,9,13-14H,7-8,12H2,1-2H3.
What are the key properties of 4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide?
4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide has a molecular weight of 321.42 g/mol, XLogP of -0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide is sourced from PubChem (CID 43546293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).