4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine

C15H23NO4S — CID 64647460

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
SMILESCCCNC(C)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO4S/c1-3-7-16-12(2)6-10-21(17,18)13-4-5-14-15(11-13)20-9-8-19-14/h4-5,11-12,16H,3,6-10H2,1-2H3
InChIKeyFTKTUYXXWNFLRT-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.01
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine (PubChem CID 64647460) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
PubChem CID64647460
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
SMILESCCCNC(C)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO4S/c1-3-7-16-12(2)6-10-21(17,18)13-4-5-14-15(11-13)20-9-8-19-14/h4-5,11-12,16H,3,6-10H2,1-2H3
InChIKeyFTKTUYXXWNFLRT-UHFFFAOYSA-N
XLogP2.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethylpentan-2-amine
CID 64645667
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647458
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine
CID 64644872
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120655289
4-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
CID 64676423
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylpropan-2-amine
CID 95419422
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479156
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819
5-(3,4-difluorophenyl)sulfonyl-N-propylpentan-2-amine
CID 64645664
N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110602848
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-propylpropanamide
CID 8800783

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine (CID 64647460) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine is CCCNC(C)CCS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine?
The InChIKey is FTKTUYXXWNFLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-7-16-12(2)6-10-21(17,18)13-4-5-14-15(11-13)20-9-8-19-14/h4-5,11-12,16H,3,6-10H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine has a molecular weight of 313.42 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine is sourced from PubChem (CID 64647460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).