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

C21H28N2O2S — CID 71624179

IUPACN-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28N2O2S/c1-5-16-23(26(24,25)21-14-8-18(4)9-15-21)17-19-10-12-20(13-11-19)22(6-2)7-3/h5,8-15H,1,6-7,16-17H2,2-4H3
InChIKeyWCIURNCHFIBBPS-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.22
Rot. Bonds9

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

N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 71624179) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID71624179
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28N2O2S/c1-5-16-23(26(24,25)21-14-8-18(4)9-15-21)17-19-10-12-20(13-11-19)22(6-2)7-3/h5,8-15H,1,6-7,16-17H2,2-4H3
InChIKeyWCIURNCHFIBBPS-UHFFFAOYSA-N
XLogP4.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 71624179) is N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is WCIURNCHFIBBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-5-16-23(26(24,25)21-14-8-18(4)9-15-21)17-19-10-12-20(13-11-19)22(6-2)7-3/h5,8-15H,1,6-7,16-17H2,2-4H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 372.53 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 71624179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).