N-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline

C12H14ClNO2S — CID 84596685

IUPACN-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline
SMILESCC#CCNc1cc(Cl)ccc1CS(C)(=O)=O
InChIInChI=1S/C12H14ClNO2S/c1-3-4-7-14-12-8-11(13)6-5-10(12)9-17(2,15)16/h5-6,8,14H,7,9H2,1-2H3
InChIKeyKWSDCSGWBWNJEM-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.32
Rot. Bonds4

About N-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline

N-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline (PubChem CID 84596685) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is N-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline
PubChem CID84596685
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC NameN-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline
SMILESCC#CCNc1cc(Cl)ccc1CS(C)(=O)=O
InChIInChI=1S/C12H14ClNO2S/c1-3-4-7-14-12-8-11(13)6-5-10(12)9-17(2,15)16/h5-6,8,14H,7,9H2,1-2H3
InChIKeyKWSDCSGWBWNJEM-UHFFFAOYSA-N
XLogP2.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline?
The IUPAC name of N-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline (CID 84596685) is N-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline is CC#CCNc1cc(Cl)ccc1CS(C)(=O)=O.
What is the InChIKey of N-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline?
The InChIKey is KWSDCSGWBWNJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-3-4-7-14-12-8-11(13)6-5-10(12)9-17(2,15)16/h5-6,8,14H,7,9H2,1-2H3.
What are the key properties of N-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline?
N-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline has a molecular weight of 271.77 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-5-chloro-2-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 84596685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).