2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide

C19H22N2O4S — CID 66917439

IUPAC2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide
SMILESCNC(=O)CNCC1CCc2ccc(S(=O)(=O)c3ccccc3)cc2O1
InChIInChI=1S/C19H22N2O4S/c1-20-19(22)13-21-12-15-9-7-14-8-10-17(11-18(14)25-15)26(23,24)16-5-3-2-4-6-16/h2-6,8,10-11,15,21H,7,9,12-13H2,1H3,(H,20,22)
InChIKeyRIUBYAZHDKUFBQ-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.55
Rot. Bonds6

About 2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide

2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide (PubChem CID 66917439) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide
PubChem CID66917439
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide
SMILESCNC(=O)CNCC1CCc2ccc(S(=O)(=O)c3ccccc3)cc2O1
InChIInChI=1S/C19H22N2O4S/c1-20-19(22)13-21-12-15-9-7-14-8-10-17(11-18(14)25-15)26(23,24)16-5-3-2-4-6-16/h2-6,8,10-11,15,21H,7,9,12-13H2,1H3,(H,20,22)
InChIKeyRIUBYAZHDKUFBQ-UHFFFAOYSA-N
XLogP1.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide?
The IUPAC name of 2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide (CID 66917439) is 2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide is CNC(=O)CNCC1CCc2ccc(S(=O)(=O)c3ccccc3)cc2O1.
What is the InChIKey of 2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide?
The InChIKey is RIUBYAZHDKUFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-20-19(22)13-21-12-15-9-7-14-8-10-17(11-18(14)25-15)26(23,24)16-5-3-2-4-6-16/h2-6,8,10-11,15,21H,7,9,12-13H2,1H3,(H,20,22).
What are the key properties of 2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide?
2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide has a molecular weight of 374.46 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide is sourced from PubChem (CID 66917439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).