4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide

C16H20N2O3S — CID 155511133

IUPAC4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide
SMILESC#CCN(CC#C)CCCCOc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H20N2O3S/c1-3-11-18(12-4-2)13-5-6-14-21-15-7-9-16(10-8-15)22(17,19)20/h1-2,7-10H,5-6,11-14H2,(H2,17,19,20)
InChIKeyGOFLUTLYXREFIG-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.06
Rot. Bonds9

About 4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide

4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide (PubChem CID 155511133) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide
PubChem CID155511133
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide
SMILESC#CCN(CC#C)CCCCOc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H20N2O3S/c1-3-11-18(12-4-2)13-5-6-14-21-15-7-9-16(10-8-15)22(17,19)20/h1-2,7-10H,5-6,11-14H2,(H2,17,19,20)
InChIKeyGOFLUTLYXREFIG-UHFFFAOYSA-N
XLogP1.06
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide?
The IUPAC name of 4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide (CID 155511133) is 4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide.
What is the SMILES notation for 4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide?
The canonical SMILES for 4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide is C#CCN(CC#C)CCCCOc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide?
The InChIKey is GOFLUTLYXREFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-11-18(12-4-2)13-5-6-14-21-15-7-9-16(10-8-15)22(17,19)20/h1-2,7-10H,5-6,11-14H2,(H2,17,19,20).
What are the key properties of 4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide?
4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide has a molecular weight of 320.41 g/mol, XLogP of 1.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide is sourced from PubChem (CID 155511133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).