N-but-3-ynyl-4-methylsulfonylaniline

C11H13NO2S — CID 63654849

IUPACN-but-3-ynyl-4-methylsulfonylaniline
SMILESC#CCCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H13NO2S/c1-3-4-9-12-10-5-7-11(8-6-10)15(2,13)14/h1,5-8,12H,4,9H2,2H3
InChIKeyIRPUGOKJVBCIBY-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.53
Rot. Bonds4

About N-but-3-ynyl-4-methylsulfonylaniline

N-but-3-ynyl-4-methylsulfonylaniline (PubChem CID 63654849) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is N-but-3-ynyl-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-but-3-ynyl-4-methylsulfonylaniline
PubChem CID63654849
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC NameN-but-3-ynyl-4-methylsulfonylaniline
SMILESC#CCCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H13NO2S/c1-3-4-9-12-10-5-7-11(8-6-10)15(2,13)14/h1,5-8,12H,4,9H2,2H3
InChIKeyIRPUGOKJVBCIBY-UHFFFAOYSA-N
XLogP1.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine
CID 115201713
N-ethyl-2-(4-methylsulfonylanilino)ethanesulfonamide
CID 106338116
4-methylsulfonyl-N-nonylaniline
CID 43129285
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
N-(3-methylbut-3-enyl)-4-methylsulfonylaniline
CID 114471944
N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline
CID 113412235
N-fluoro-4-methylsulfonylaniline
CID 87383666
3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
CID 67905414
N'-cyclopropyl-N'-methyl-N-(4-methylsulfonylphenyl)ethane-1,2-diamine
CID 62980103
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-4-methylsulfonylaniline?
The IUPAC name of N-but-3-ynyl-4-methylsulfonylaniline (CID 63654849) is N-but-3-ynyl-4-methylsulfonylaniline.
What is the SMILES notation for N-but-3-ynyl-4-methylsulfonylaniline?
The canonical SMILES for N-but-3-ynyl-4-methylsulfonylaniline is C#CCCNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-but-3-ynyl-4-methylsulfonylaniline?
The InChIKey is IRPUGOKJVBCIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-3-4-9-12-10-5-7-11(8-6-10)15(2,13)14/h1,5-8,12H,4,9H2,2H3.
What are the key properties of N-but-3-ynyl-4-methylsulfonylaniline?
N-but-3-ynyl-4-methylsulfonylaniline has a molecular weight of 223.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-4-methylsulfonylaniline is sourced from PubChem (CID 63654849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).