1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide

C12H20N2O3S — CID 43256176

IUPAC1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide
SMILESCCOCCCNS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C12H20N2O3S/c1-2-17-8-4-7-14-18(15,16)10-11-5-3-6-12(13)9-11/h3,5-6,9,14H,2,4,7-8,10,13H2,1H3
InChIKeyNRKCDTYJJPSCOQ-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.11
Rot. Bonds8

About 1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide

1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide (PubChem CID 43256176) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide
PubChem CID43256176
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide
SMILESCCOCCCNS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C12H20N2O3S/c1-2-17-8-4-7-14-18(15,16)10-11-5-3-6-12(13)9-11/h3,5-6,9,14H,2,4,7-8,10,13H2,1H3
InChIKeyNRKCDTYJJPSCOQ-UHFFFAOYSA-N
XLogP1.11
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate
CID 64576918
N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide
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1-(3-aminophenyl)-N-(2-methylsulfanylethyl)methanesulfonamide
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1-(3-aminophenyl)-N-(7-methyloctyl)methanesulfonamide
CID 107814647
1-(3-aminophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
CID 43255852
ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate
CID 60812498
1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide
CID 63825144
1-(3-aminophenyl)-N-(2-cyclohexyloxyethyl)methanesulfonamide
CID 63823532
1-(3-aminophenyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]methanesulfonamide
CID 62975336
1-(3-aminophenyl)-N-prop-2-ynylmethanesulfonamide
CID 61111385
N-(3-octoxypropyl)-1-phenylmethanesulfonamide
CID 19014106
1-(3-aminophenyl)-N-[2-(dimethylamino)propyl]methanesulfonamide
CID 61126237

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide (CID 43256176) is 1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide is CCOCCCNS(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide?
The InChIKey is NRKCDTYJJPSCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-2-17-8-4-7-14-18(15,16)10-11-5-3-6-12(13)9-11/h3,5-6,9,14H,2,4,7-8,10,13H2,1H3.
What are the key properties of 1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide?
1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide is sourced from PubChem (CID 43256176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).