N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide

C21H25NO5S — CID 57145725

IUPACN-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CC(C)(C)Oc3cc(CC=O)ccc32)cc1
InChIInChI=1S/C21H25NO5S/c1-21(2)13-16(19-9-4-15(10-11-23)12-20(19)27-21)14-22-28(24,25)18-7-5-17(26-3)6-8-18/h4-9,11-12,16,22H,10,13-14H2,1-3H3
InChIKeySIKQCODUAMYIKL-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.06
Rot. Bonds7

About N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide

N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 57145725) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide
PubChem CID57145725
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC NameN-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CC(C)(C)Oc3cc(CC=O)ccc32)cc1
InChIInChI=1S/C21H25NO5S/c1-21(2)13-16(19-9-4-15(10-11-23)12-20(19)27-21)14-22-28(24,25)18-7-5-17(26-3)6-8-18/h4-9,11-12,16,22H,10,13-14H2,1-3H3
InChIKeySIKQCODUAMYIKL-UHFFFAOYSA-N
XLogP3.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide (CID 57145725) is N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CC(C)(C)Oc3cc(CC=O)ccc32)cc1.
What is the InChIKey of N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is SIKQCODUAMYIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-21(2)13-16(19-9-4-15(10-11-23)12-20(19)27-21)14-22-28(24,25)18-7-5-17(26-3)6-8-18/h4-9,11-12,16,22H,10,13-14H2,1-3H3.
What are the key properties of N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide?
N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 403.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,2-dimethyl-7-(2-oxoethyl)-3,4-dihydrochromen-4-yl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 57145725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).