N-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C17H19NO3S — CID 138978698

IUPACN-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO3S/c1-3-12-18(17-7-5-4-6-15(17)13-19)22(20,21)16-10-8-14(2)9-11-16/h3-11,19H,1,12-13H2,2H3
InChIKeyRKTUMONTALFJCG-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.87
Rot. Bonds6

About N-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 138978698) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID138978698
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC NameN-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO3S/c1-3-12-18(17-7-5-4-6-15(17)13-19)22(20,21)16-10-8-14(2)9-11-16/h3-11,19H,1,12-13H2,2H3
InChIKeyRKTUMONTALFJCG-UHFFFAOYSA-N
XLogP2.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 138978698) is N-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccccc1CO)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is RKTUMONTALFJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-3-12-18(17-7-5-4-6-15(17)13-19)22(20,21)16-10-8-14(2)9-11-16/h3-11,19H,1,12-13H2,2H3.
What are the key properties of N-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 138978698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).