1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine

C17H19NO3S — CID 11544229

IUPAC1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
SMILESCNCC1CCOc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C17H19NO3S/c1-18-12-13-9-10-21-17-11-15(7-8-16(13)17)22(19,20)14-5-3-2-4-6-14/h2-8,11,13,18H,9-10,12H2,1H3
InChIKeyOVZZBTDWEJBCGJ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.60
Rot. Bonds4

About 1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine

1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine (PubChem CID 11544229) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
PubChem CID11544229
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
SMILESCNCC1CCOc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C17H19NO3S/c1-18-12-13-9-10-21-17-11-15(7-8-16(13)17)22(19,20)14-5-3-2-4-6-14/h2-8,11,13,18H,9-10,12H2,1H3
InChIKeyOVZZBTDWEJBCGJ-UHFFFAOYSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine;hydrochloride
CID 165145525
1-(7-chloro-3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine
CID 54133919
2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]acetyl chloride
CID 58668691
1-[2-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]ethyl]-N-methylpyrrolidin-3-amine
CID 11531816
N-methyl-1-(6-methyl-3,4-dihydro-2H-chromen-4-yl)methanamine
CID 83907392
7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 19774233
6-[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-yl]-4-imino-N-methylhexan-2-amine
CID 174530455
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3,4-dimethylbenzenesulfonamide
CID 126766920
2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine
CID 59710916
1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 160998692
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid
CID 110709324
N'-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylethane-1,2-diamine
CID 11523041

Frequently Asked Questions

What is the IUPAC name of 1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine (CID 11544229) is 1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine is CNCC1CCOc2cc(S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of 1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine?
The InChIKey is OVZZBTDWEJBCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-18-12-13-9-10-21-17-11-15(7-8-16(13)17)22(19,20)14-5-3-2-4-6-14/h2-8,11,13,18H,9-10,12H2,1H3.
What are the key properties of 1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine?
1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine has a molecular weight of 317.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine is sourced from PubChem (CID 11544229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).