6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

C16H20BrNO4S — CID 48944499

IUPAC6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESO=S(=O)(c1cc2c(cc1Br)OCCO2)N(C1CCCC1)C1CC1
InChIInChI=1S/C16H20BrNO4S/c17-13-9-14-15(22-8-7-21-14)10-16(13)23(19,20)18(12-5-6-12)11-3-1-2-4-11/h9-12H,1-8H2
InChIKeyWXOOMMPBCKEMOD-UHFFFAOYSA-N
MW402.31 g/mol
LogP3.32
Rot. Bonds4

About 6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (PubChem CID 48944499) has the molecular formula C16H20BrNO4S and a molecular weight of 402.31 g/mol. Its IUPAC name is 6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
PubChem CID48944499
Molecular FormulaC16H20BrNO4S
Molecular Weight402.31 g/mol
Exact Mass401.03
IUPAC Name6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESO=S(=O)(c1cc2c(cc1Br)OCCO2)N(C1CCCC1)C1CC1
InChIInChI=1S/C16H20BrNO4S/c17-13-9-14-15(22-8-7-21-14)10-16(13)23(19,20)18(12-5-6-12)11-3-1-2-4-11/h9-12H,1-8H2
InChIKeyWXOOMMPBCKEMOD-UHFFFAOYSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The IUPAC name of 6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (CID 48944499) is 6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.
What is the SMILES notation for 6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The canonical SMILES for 6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is O=S(=O)(c1cc2c(cc1Br)OCCO2)N(C1CCCC1)C1CC1.
What is the InChIKey of 6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The InChIKey is WXOOMMPBCKEMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4S/c17-13-9-14-15(22-8-7-21-14)10-16(13)23(19,20)18(12-5-6-12)11-3-1-2-4-11/h9-12H,1-8H2.
What are the key properties of 6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide has a molecular weight of 402.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-cyclopentyl-N-cyclopropyl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is sourced from PubChem (CID 48944499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).