N-(2-anilinoethyl)methanesulfonamide;hydrate

C9H16N2O3S — CID 139980543

IUPACN-(2-anilinoethyl)methanesulfonamide;hydrate
SMILESCS(=O)(=O)NCCNc1ccccc1.O
InChIInChI=1S/C9H14N2O2S.H2O/c1-14(12,13)11-8-7-10-9-5-3-2-4-6-9;/h2-6,10-11H,7-8H2,1H3;1H2
InChIKeyPOHUDEQGLSVJNJ-UHFFFAOYSA-N
MW232.31 g/mol
LogP-0.18
Rot. Bonds5

About N-(2-anilinoethyl)methanesulfonamide;hydrate

N-(2-anilinoethyl)methanesulfonamide;hydrate (PubChem CID 139980543) has the molecular formula C9H16N2O3S and a molecular weight of 232.31 g/mol. Its IUPAC name is N-(2-anilinoethyl)methanesulfonamide;hydrate.

Molecular Properties

Compound NameN-(2-anilinoethyl)methanesulfonamide;hydrate
PubChem CID139980543
Molecular FormulaC9H16N2O3S
Molecular Weight232.31 g/mol
Exact Mass232.09
IUPAC NameN-(2-anilinoethyl)methanesulfonamide;hydrate
SMILESCS(=O)(=O)NCCNc1ccccc1.O
InChIInChI=1S/C9H14N2O2S.H2O/c1-14(12,13)11-8-7-10-9-5-3-2-4-6-9;/h2-6,10-11H,7-8H2,1H3;1H2
InChIKeyPOHUDEQGLSVJNJ-UHFFFAOYSA-N
XLogP-0.18
TPSA89.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

disodium;N,N'-diphenylethane-1,2-diamine;hydride
CID 173210842
N-[2-(3-hydroxy-4-methylanilino)ethyl]methanesulfonamide
CID 22406160
bis(N-ethylaniline);sulfuric acid;dihydrate
CID 172803236
N-[2-(3-phenylpropylamino)ethyl]methanesulfonamide
CID 40718580
N-(5-anilinopentyl)-2-methylpropane-2-sulfonamide
CID 70939729
N-propylaniline
CID 12153
N-[2-[[5-(methylamino)-3-pyridinyl]amino]ethyl]methanesulfonamide
CID 104532982
N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide
CID 64537210
2-amino-N-[2-(methanesulfonamido)ethyl]-2-phenylpropanamide
CID 55078632
N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]methanesulfonamide
CID 62341302
1-anilino-4-methylsulfonylpentan-3-one
CID 67960572
N'-iodo-N-phenylethane-1,2-diamine
CID 134342135

Frequently Asked Questions

What is the IUPAC name of N-(2-anilinoethyl)methanesulfonamide;hydrate?
The IUPAC name of N-(2-anilinoethyl)methanesulfonamide;hydrate (CID 139980543) is N-(2-anilinoethyl)methanesulfonamide;hydrate.
What is the SMILES notation for N-(2-anilinoethyl)methanesulfonamide;hydrate?
The canonical SMILES for N-(2-anilinoethyl)methanesulfonamide;hydrate is CS(=O)(=O)NCCNc1ccccc1.O.
What is the InChIKey of N-(2-anilinoethyl)methanesulfonamide;hydrate?
The InChIKey is POHUDEQGLSVJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S.H2O/c1-14(12,13)11-8-7-10-9-5-3-2-4-6-9;/h2-6,10-11H,7-8H2,1H3;1H2.
What are the key properties of N-(2-anilinoethyl)methanesulfonamide;hydrate?
N-(2-anilinoethyl)methanesulfonamide;hydrate has a molecular weight of 232.31 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilinoethyl)methanesulfonamide;hydrate is sourced from PubChem (CID 139980543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).