N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide

C22H30N2O4S — CID 10364722

IUPACN-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide
SMILESCCCN(CCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1
InChIInChI=1S/C22H30N2O4S/c1-4-13-24(14-12-23-29(25,26)19-10-8-17(2)9-11-19)18-15-20-21(27-3)6-5-7-22(20)28-16-18/h5-11,18,23H,4,12-16H2,1-3H3
InChIKeyDKIWOYFHZPJYPI-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.00
Rot. Bonds9

About N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide

N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 10364722) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide
PubChem CID10364722
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide
SMILESCCCN(CCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1
InChIInChI=1S/C22H30N2O4S/c1-4-13-24(14-12-23-29(25,26)19-10-8-17(2)9-11-19)18-15-20-21(27-3)6-5-7-22(20)28-16-18/h5-11,18,23H,4,12-16H2,1-3H3
InChIKeyDKIWOYFHZPJYPI-UHFFFAOYSA-N
XLogP3.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide (CID 10364722) is N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide is CCCN(CCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.
What is the InChIKey of N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is DKIWOYFHZPJYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-4-13-24(14-12-23-29(25,26)19-10-8-17(2)9-11-19)18-15-20-21(27-3)6-5-7-22(20)28-16-18/h5-11,18,23H,4,12-16H2,1-3H3.
What are the key properties of N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide?
N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10364722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).