3-[4-(methylamino)but-1-ynyl]benzenesulfonamide

C11H14N2O2S — CID 170464710

IUPAC3-[4-(methylamino)but-1-ynyl]benzenesulfonamide
SMILESCNCCC#Cc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H14N2O2S/c1-13-8-3-2-5-10-6-4-7-11(9-10)16(12,14)15/h4,6-7,9,13H,3,8H2,1H3,(H2,12,14,15)
InChIKeyAQEGWFJQNLHLOG-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.29
Rot. Bonds3

About 3-[4-(methylamino)but-1-ynyl]benzenesulfonamide

3-[4-(methylamino)but-1-ynyl]benzenesulfonamide (PubChem CID 170464710) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-[4-(methylamino)but-1-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(methylamino)but-1-ynyl]benzenesulfonamide
PubChem CID170464710
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-[4-(methylamino)but-1-ynyl]benzenesulfonamide
SMILESCNCCC#Cc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H14N2O2S/c1-13-8-3-2-5-10-6-4-7-11(9-10)16(12,14)15/h4,6-7,9,13H,3,8H2,1H3,(H2,12,14,15)
InChIKeyAQEGWFJQNLHLOG-UHFFFAOYSA-N
XLogP0.29
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.29
H-Bond Donors ≤ 52
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

3-pent-1-ynylbenzenesulfonamide
CID 166976243
N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine
CID 170465135
benzyl N-[4-(3-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170462947
N-methyl-3-[4-(methylamino)but-1-ynyl]aniline
CID 170464030
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate
CID 170464840
3-N-pent-3-ynylbenzene-1,3-disulfonamide
CID 115978023
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170465149
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
6-[4-(methylamino)but-1-ynyl]naphthalen-2-amine
CID 170465057
benzene-1,3-disulfonamide
CID 3090044

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)but-1-ynyl]benzenesulfonamide?
The IUPAC name of 3-[4-(methylamino)but-1-ynyl]benzenesulfonamide (CID 170464710) is 3-[4-(methylamino)but-1-ynyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-(methylamino)but-1-ynyl]benzenesulfonamide?
The canonical SMILES for 3-[4-(methylamino)but-1-ynyl]benzenesulfonamide is CNCCC#Cc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[4-(methylamino)but-1-ynyl]benzenesulfonamide?
The InChIKey is AQEGWFJQNLHLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-13-8-3-2-5-10-6-4-7-11(9-10)16(12,14)15/h4,6-7,9,13H,3,8H2,1H3,(H2,12,14,15).
What are the key properties of 3-[4-(methylamino)but-1-ynyl]benzenesulfonamide?
3-[4-(methylamino)but-1-ynyl]benzenesulfonamide has a molecular weight of 238.31 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)but-1-ynyl]benzenesulfonamide is sourced from PubChem (CID 170464710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).