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

C15H23NO4S — CID 64647458

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO4S/c1-4-7-16-11(2)12(3)21(17,18)13-5-6-14-15(10-13)20-9-8-19-14/h5-6,10-12,16H,4,7-9H2,1-3H3
InChIKeyUUXGNSZTZYKAKC-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.01
Rot. Bonds6

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

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine (PubChem CID 64647458) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
PubChem CID64647458
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO4S/c1-4-7-16-11(2)12(3)21(17,18)13-5-6-14-15(10-13)20-9-8-19-14/h5-6,10-12,16H,4,7-9H2,1-3H3
InChIKeyUUXGNSZTZYKAKC-UHFFFAOYSA-N
XLogP2.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine
CID 64644677
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpentan-3-amine
CID 64647258
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647460
3-(4-propan-2-ylphenyl)sulfonyl-N-propylbutan-2-amine
CID 64638782
3-(3-bromophenyl)sulfonyl-N-propylbutan-2-amine
CID 64673849
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-propylpropanamide
CID 8800783
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylpropan-2-amine
CID 95419422
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-(3-bromobutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113271819
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethylpentan-2-amine
CID 64645667
N-(2-propan-2-yloxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110602848
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479156

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine (CID 64647458) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine is CCCNC(C)C(C)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine?
The InChIKey is UUXGNSZTZYKAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-4-7-16-11(2)12(3)21(17,18)13-5-6-14-15(10-13)20-9-8-19-14/h5-6,10-12,16H,4,7-9H2,1-3H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine?
3-(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, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine is sourced from PubChem (CID 64647458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).