3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide

C12H20N2O4S2 — CID 64629789

IUPAC3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide
SMILESCC(CS(C)(=O)=O)NC(C)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O4S2/c1-9(8-19(3,15)16)14-10(2)11-5-4-6-12(7-11)20(13,17)18/h4-7,9-10,14H,8H2,1-3H3,(H2,13,17,18)
InChIKeyMYCXHBHVESSMBM-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.42
Rot. Bonds6

About 3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide

3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide (PubChem CID 64629789) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide
PubChem CID64629789
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Name3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide
SMILESCC(CS(C)(=O)=O)NC(C)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O4S2/c1-9(8-19(3,15)16)14-10(2)11-5-4-6-12(7-11)20(13,17)18/h4-7,9-10,14H,8H2,1-3H3,(H2,13,17,18)
InChIKeyMYCXHBHVESSMBM-UHFFFAOYSA-N
XLogP0.42
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 43232021
3-[1-[[(1R)-1-phenylethyl]amino]ethyl]benzenesulfonamide
CID 81351259
N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 81369924
3-[1-(1-thiophen-2-ylpropan-2-ylamino)ethyl]benzenesulfonamide
CID 43783025
3-[1-(1-pyrazol-1-ylpropan-2-ylamino)ethyl]benzenesulfonamide
CID 43791798
3-[1-(1-cyclopropylethylamino)ethyl]benzenesulfonamide
CID 43776526
3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506958
3-[1-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]benzenesulfonamide
CID 81398945
3-[1-[[(1R)-1-(furan-2-yl)ethyl]amino]ethyl]benzenesulfonamide
CID 81402634
3-[1-(2-sulfamoylethylamino)ethyl]benzenesulfonamide
CID 43777275
N,N-dimethyl-2-[1-(3-sulfamoylphenyl)ethylamino]acetamide
CID 43226387
1-methylsulfonyl-N-[(1R)-1-pyridin-3-ylethyl]propan-2-amine
CID 81405088

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide (CID 64629789) is 3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide is CC(CS(C)(=O)=O)NC(C)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide?
The InChIKey is MYCXHBHVESSMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-9(8-19(3,15)16)14-10(2)11-5-4-6-12(7-11)20(13,17)18/h4-7,9-10,14H,8H2,1-3H3,(H2,13,17,18).
What are the key properties of 3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide?
3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide has a molecular weight of 320.44 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 64629789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).