4-methoxy-N-pent-4-ynylbenzenesulfonamide

C12H15NO3S — CID 103698076

IUPAC4-methoxy-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H15NO3S/c1-3-4-5-10-13-17(14,15)12-8-6-11(16-2)7-9-12/h1,6-9,13H,4-5,10H2,2H3
InChIKeyBWSJMIVDHSGIHB-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.39
Rot. Bonds6

About 4-methoxy-N-pent-4-ynylbenzenesulfonamide

4-methoxy-N-pent-4-ynylbenzenesulfonamide (PubChem CID 103698076) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-methoxy-N-pent-4-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-pent-4-ynylbenzenesulfonamide
PubChem CID103698076
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-methoxy-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H15NO3S/c1-3-4-5-10-13-17(14,15)12-8-6-11(16-2)7-9-12/h1,6-9,13H,4-5,10H2,2H3
InChIKeyBWSJMIVDHSGIHB-UHFFFAOYSA-N
XLogP1.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.39
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

4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
4-methoxy-N-(3-sulfanylpropyl)benzenesulfonamide
CID 15895607
2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid
CID 106220067
4-cyano-N-pent-4-ynylbenzenesulfonamide
CID 103698045
4-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964872
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
4-chloro-N-hex-5-ynylbenzenesulfonamide
CID 103756879
4-methoxy-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721099
N-but-3-ynyl-3-methoxybenzenesulfonamide
CID 90537996
3-amino-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159874
N-[4-(hex-5-ynylsulfamoyl)phenyl]acetamide
CID 103756998
4-methoxy-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62663524

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-pent-4-ynylbenzenesulfonamide?
The IUPAC name of 4-methoxy-N-pent-4-ynylbenzenesulfonamide (CID 103698076) is 4-methoxy-N-pent-4-ynylbenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-pent-4-ynylbenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-pent-4-ynylbenzenesulfonamide is C#CCCCNS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 4-methoxy-N-pent-4-ynylbenzenesulfonamide?
The InChIKey is BWSJMIVDHSGIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-4-5-10-13-17(14,15)12-8-6-11(16-2)7-9-12/h1,6-9,13H,4-5,10H2,2H3.
What are the key properties of 4-methoxy-N-pent-4-ynylbenzenesulfonamide?
4-methoxy-N-pent-4-ynylbenzenesulfonamide has a molecular weight of 253.32 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-pent-4-ynylbenzenesulfonamide is sourced from PubChem (CID 103698076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).