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

C18H20N2O4S — CID 110361647

IUPACN-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccc(N2CCCC2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20N2O4S/c21-25(22,16-6-7-17-18(13-16)24-11-10-23-17)19-14-4-3-5-15(12-14)20-8-1-2-9-20/h3-7,12-13,19H,1-2,8-11H2
InChIKeyCIRYOBBPGJLFBU-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.86
Rot. Bonds4

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

N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 110361647) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID110361647
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccc(N2CCCC2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20N2O4S/c21-25(22,16-6-7-17-18(13-16)24-11-10-23-17)19-14-4-3-5-15(12-14)20-8-1-2-9-20/h3-7,12-13,19H,1-2,8-11H2
InChIKeyCIRYOBBPGJLFBU-UHFFFAOYSA-N
XLogP2.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_H(6)', 'substructure': 'N/A'}

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Related Compounds

N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91968299
3-methyl-N-(3-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362158
N-(3-pyrrolidin-1-ylphenyl)-9H-fluorene-2-sulfonamide
CID 1314014
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
3-chloro-N-(3-morpholin-4-ylphenyl)benzenesulfonamide
CID 55891569
4-methoxy-3-methyl-N-(3-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362146
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51177885
N-(3-pyrrolidin-1-ylphenyl)pyridine-3-sulfonamide
CID 75370822
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4783634
3-chloro-4-fluoro-N-(3-morpholin-4-ylphenyl)benzenesulfonamide
CID 55891189

Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 110361647) is N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1cccc(N2CCCC2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is CIRYOBBPGJLFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-25(22,16-6-7-17-18(13-16)24-11-10-23-17)19-14-4-3-5-15(12-14)20-8-1-2-9-20/h3-7,12-13,19H,1-2,8-11H2.
What are the key properties of N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 360.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 110361647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).