N-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide

C20H23NO3S — CID 134950172

IUPACN-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide
SMILESC=C[C@@]1(C)C[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2cccc(C)c2O1
InChIInChI=1S/C20H23NO3S/c1-5-20(4)13-18(17-8-6-7-15(3)19(17)24-20)21-25(22,23)16-11-9-14(2)10-12-16/h5-12,18,21H,1,13H2,2-4H3/t18-,20+/m1/s1
InChIKeyHPVUVJHZMATSFB-QUCCMNQESA-N
MW357.48 g/mol
LogP4.05
Rot. Bonds4

About N-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide

N-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide (PubChem CID 134950172) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide
PubChem CID134950172
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC NameN-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide
SMILESC=C[C@@]1(C)C[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2cccc(C)c2O1
InChIInChI=1S/C20H23NO3S/c1-5-20(4)13-18(17-8-6-7-15(3)19(17)24-20)21-25(22,23)16-11-9-14(2)10-12-16/h5-12,18,21H,1,13H2,2-4H3/t18-,20+/m1/s1
InChIKeyHPVUVJHZMATSFB-QUCCMNQESA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.05
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-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide (CID 134950172) is N-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide is C=C[C@@]1(C)C[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2cccc(C)c2O1.
What is the InChIKey of N-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is HPVUVJHZMATSFB-QUCCMNQESA-N. The full InChI is InChI=1S/C20H23NO3S/c1-5-20(4)13-18(17-8-6-7-15(3)19(17)24-20)21-25(22,23)16-11-9-14(2)10-12-16/h5-12,18,21H,1,13H2,2-4H3/t18-,20+/m1/s1.
What are the key properties of N-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide?
N-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 357.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-2-ethenyl-2,8-dimethyl-3,4-dihydrochromen-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134950172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).