1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine

C13H21NO4S2 — CID 64675887

IUPAC1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine
SMILESCCCNC(C)CS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO4S2/c1-4-9-14-11(2)10-20(17,18)13-7-5-12(6-8-13)19(3,15)16/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyKNBYJVVFROPZSK-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.25
Rot. Bonds7

About 1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine

1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine (PubChem CID 64675887) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine
PubChem CID64675887
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine
SMILESCCCNC(C)CS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO4S2/c1-4-9-14-11(2)10-20(17,18)13-7-5-12(6-8-13)19(3,15)16/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyKNBYJVVFROPZSK-UHFFFAOYSA-N
XLogP1.25
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-propylpropan-2-amine
CID 64647431
1-(3-bromo-2-methylpropyl)sulfonyl-4-methylsulfonylbenzene
CID 64996178
N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084961
1-(2,4-difluorophenyl)sulfonyl-N-propylpropan-2-amine
CID 64644856
5-(benzenesulfonyl)-N-propylpentan-2-amine
CID 62916866
3-ethyl-1-(4-methylsulfonylphenyl)-N-propylpentan-1-amine
CID 105028458
1-benzylsulfonyl-N-propylpropan-2-amine
CID 64645364
N-[1-cyclopropyl-2-(4-propan-2-ylphenyl)sulfonylethyl]propan-1-amine
CID 64639395
N-[(4-methylsulfonylphenyl)methyl]butan-2-amine
CID 61068227
4-[2-(propylamino)propyl]benzenesulfonamide
CID 55219921
2-[(4-methylsulfonylphenyl)methylamino]-N-propylpropanamide
CID 61068547
4-(4-methylphenyl)sulfonyl-3-(propylamino)butan-1-ol
CID 64898401

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine?
The IUPAC name of 1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine (CID 64675887) is 1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine?
The canonical SMILES for 1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine is CCCNC(C)CS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine?
The InChIKey is KNBYJVVFROPZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-4-9-14-11(2)10-20(17,18)13-7-5-12(6-8-13)19(3,15)16/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of 1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine?
1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine has a molecular weight of 319.45 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)sulfonyl-N-propylpropan-2-amine is sourced from PubChem (CID 64675887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).