4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide

C19H19NO2S — CID 852576

IUPAC4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO2S/c1-3-15-20(16-7-10-18-8-5-4-6-9-18)23(21,22)19-13-11-17(2)12-14-19/h1,4-14H,15-16H2,2H3/b10-7+
InChIKeyRPSOKXVCPNBLRU-JXMROGBWSA-N
MW325.43 g/mol
LogP3.33
Rot. Bonds6

About 4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide

4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 852576) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID852576
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO2S/c1-3-15-20(16-7-10-18-8-5-4-6-9-18)23(21,22)19-13-11-17(2)12-14-19/h1,4-14H,15-16H2,2H3/b10-7+
InChIKeyRPSOKXVCPNBLRU-JXMROGBWSA-N
XLogP3.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide (CID 852576) is 4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide is C#CCN(C/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is RPSOKXVCPNBLRU-JXMROGBWSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-3-15-20(16-7-10-18-8-5-4-6-9-18)23(21,22)19-13-11-17(2)12-14-19/h1,4-14H,15-16H2,2H3/b10-7+.
What are the key properties of 4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide?
4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 325.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 852576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).