2-propylsulfonyl-N-prop-2-ynylaniline

C12H15NO2S — CID 62141091

IUPAC2-propylsulfonyl-N-prop-2-ynylaniline
SMILESC#CCNc1ccccc1S(=O)(=O)CCC
InChIInChI=1S/C12H15NO2S/c1-3-9-13-11-7-5-6-8-12(11)16(14,15)10-4-2/h1,5-8,13H,4,9-10H2,2H3
InChIKeyWATIIIFFQJURRV-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.92
Rot. Bonds5

About 2-propylsulfonyl-N-prop-2-ynylaniline

2-propylsulfonyl-N-prop-2-ynylaniline (PubChem CID 62141091) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-propylsulfonyl-N-prop-2-ynylaniline.

Molecular Properties

Compound Name2-propylsulfonyl-N-prop-2-ynylaniline
PubChem CID62141091
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-propylsulfonyl-N-prop-2-ynylaniline
SMILESC#CCNc1ccccc1S(=O)(=O)CCC
InChIInChI=1S/C12H15NO2S/c1-3-9-13-11-7-5-6-8-12(11)16(14,15)10-4-2/h1,5-8,13H,4,9-10H2,2H3
InChIKeyWATIIIFFQJURRV-UHFFFAOYSA-N
XLogP1.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-propylsulfonylaniline
CID 43453634
4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine
CID 107159216
2-(2-propylsulfonylanilino)acetic acid
CID 43453612
N-(cyclobutylmethyl)-2-propylsulfonylaniline
CID 43383343
1-methyl-3-(2-propylsulfonylphenyl)urea
CID 117061578
2-propylsulfonyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
CID 114694713
2,2-difluoro-3-(2-propylsulfonylanilino)propan-1-ol
CID 106172244
N-(4-chlorocyclohexyl)-2-propylsulfonylaniline
CID 65027980
N-(3-propoxypropyl)-2-propylsulfonylaniline
CID 82943087
3-methyl-4-(2-propylsulfonylanilino)butan-1-ol
CID 66107946
N-benzyl-2-(prop-2-ynylamino)benzenesulfonamide
CID 135018070
3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid
CID 65226606

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonyl-N-prop-2-ynylaniline?
The IUPAC name of 2-propylsulfonyl-N-prop-2-ynylaniline (CID 62141091) is 2-propylsulfonyl-N-prop-2-ynylaniline.
What is the SMILES notation for 2-propylsulfonyl-N-prop-2-ynylaniline?
The canonical SMILES for 2-propylsulfonyl-N-prop-2-ynylaniline is C#CCNc1ccccc1S(=O)(=O)CCC.
What is the InChIKey of 2-propylsulfonyl-N-prop-2-ynylaniline?
The InChIKey is WATIIIFFQJURRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-3-9-13-11-7-5-6-8-12(11)16(14,15)10-4-2/h1,5-8,13H,4,9-10H2,2H3.
What are the key properties of 2-propylsulfonyl-N-prop-2-ynylaniline?
2-propylsulfonyl-N-prop-2-ynylaniline has a molecular weight of 237.32 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfonyl-N-prop-2-ynylaniline is sourced from PubChem (CID 62141091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).