5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide

C16H18N2O4S — CID 57324095

IUPAC5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide
SMILESC=CCNc1cc(CO)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C16H18N2O4S/c1-2-8-18-14-9-12(11-19)10-15(23(17,20)21)16(14)22-13-6-4-3-5-7-13/h2-7,9-10,18-19H,1,8,11H2,(H2,17,20,21)
InChIKeyKUKGWIWMVDFGHS-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.22
Rot. Bonds7

About 5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide

5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide (PubChem CID 57324095) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide
PubChem CID57324095
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide
SMILESC=CCNc1cc(CO)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C16H18N2O4S/c1-2-8-18-14-9-12(11-19)10-15(23(17,20)21)16(14)22-13-6-4-3-5-7-13/h2-7,9-10,18-19H,1,8,11H2,(H2,17,20,21)
InChIKeyKUKGWIWMVDFGHS-UHFFFAOYSA-N
XLogP2.22
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide?
The IUPAC name of 5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide (CID 57324095) is 5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide.
What is the SMILES notation for 5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide?
The canonical SMILES for 5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide is C=CCNc1cc(CO)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide?
The InChIKey is KUKGWIWMVDFGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-2-8-18-14-9-12(11-19)10-15(23(17,20)21)16(14)22-13-6-4-3-5-7-13/h2-7,9-10,18-19H,1,8,11H2,(H2,17,20,21).
What are the key properties of 5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide?
5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-phenoxy-3-(prop-2-enylamino)benzenesulfonamide is sourced from PubChem (CID 57324095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).