N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C15H21NO4S — CID 4796846

IUPACN-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCC1CCCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO4S/c17-21(18,16-11-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-9-8-19-14/h6-7,10,12,16H,1-5,8-9,11H2
InChIKeyQKOCAIMZVKCCSV-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.32
Rot. Bonds4

About N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 4796846) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID4796846
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCC1CCCCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO4S/c17-21(18,16-11-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-9-8-19-14/h6-7,10,12,16H,1-5,8-9,11H2
InChIKeyQKOCAIMZVKCCSV-UHFFFAOYSA-N
XLogP2.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 4796846) is N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCC1CCCCC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is QKOCAIMZVKCCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c17-21(18,16-11-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-9-8-19-14/h6-7,10,12,16H,1-5,8-9,11H2.
What are the key properties of N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 311.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 4796846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).