4-hex-5-ynylsulfonylaniline

C12H15NO2S — CID 178017326

IUPAC4-hex-5-ynylsulfonylaniline
SMILESC#CCCCCS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C12H15NO2S/c1-2-3-4-5-10-16(14,15)12-8-6-11(13)7-9-12/h1,6-9H,3-5,10,13H2
InChIKeyNIOFMSSWLXDUPK-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.85
Rot. Bonds5

About 4-hex-5-ynylsulfonylaniline

4-hex-5-ynylsulfonylaniline (PubChem CID 178017326) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-hex-5-ynylsulfonylaniline.

Molecular Properties

Compound Name4-hex-5-ynylsulfonylaniline
PubChem CID178017326
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4-hex-5-ynylsulfonylaniline
SMILESC#CCCCCS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C12H15NO2S/c1-2-3-4-5-10-16(14,15)12-8-6-11(13)7-9-12/h1,6-9H,3-5,10,13H2
InChIKeyNIOFMSSWLXDUPK-UHFFFAOYSA-N
XLogP1.85
TPSA60.16 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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-pent-4-ynylsulfonylbenzene
CID 12928092
3-(4-aminophenyl)sulfonylpropanamide
CID 61367837
20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one
CID 20539766
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
4-(chloromethylsulfonyl)aniline
CID 12707626
4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline
CID 43444223
2-methoxy-5-pent-4-ynylsulfonylbenzoic acid
CID 113374200
4-[(4-aminophenyl)sulfonylmethyl]aniline
CID 571742
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
4-(2-ethoxyethylsulfonyl)aniline
CID 61368221
4-[2-(ethylamino)ethylsulfonyl]aniline
CID 154432818

Frequently Asked Questions

What is the IUPAC name of 4-hex-5-ynylsulfonylaniline?
The IUPAC name of 4-hex-5-ynylsulfonylaniline (CID 178017326) is 4-hex-5-ynylsulfonylaniline.
What is the SMILES notation for 4-hex-5-ynylsulfonylaniline?
The canonical SMILES for 4-hex-5-ynylsulfonylaniline is C#CCCCCS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-hex-5-ynylsulfonylaniline?
The InChIKey is NIOFMSSWLXDUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-3-4-5-10-16(14,15)12-8-6-11(13)7-9-12/h1,6-9H,3-5,10,13H2.
What are the key properties of 4-hex-5-ynylsulfonylaniline?
4-hex-5-ynylsulfonylaniline has a molecular weight of 237.32 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-ynylsulfonylaniline is sourced from PubChem (CID 178017326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).