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

C21H26N2O4S — CID 16890918

IUPACN-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCCc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N2O4S/c24-28(25,19-9-10-20-21(16-19)27-15-14-26-20)22-11-3-4-17-5-7-18(8-6-17)23-12-1-2-13-23/h5-10,16,22H,1-4,11-15H2
InChIKeyFCDMHCWSONTGKB-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.97
Rot. Bonds7

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

N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 16890918) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID16890918
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCCc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H26N2O4S/c24-28(25,19-9-10-20-21(16-19)27-15-14-26-20)22-11-3-4-17-5-7-18(8-6-17)23-12-1-2-13-23/h5-10,16,22H,1-4,11-15H2
InChIKeyFCDMHCWSONTGKB-UHFFFAOYSA-N
XLogP2.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-morpholin-4-ylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110405037
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890929
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388817
N-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42389145
N-[3-(4-morpholin-4-ylphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16891013
N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide
CID 16890780
4-ethyl-N-[3-(4-morpholin-4-ylphenyl)propyl]benzenesulfonamide
CID 16890979
4-bromo-N-[3-(4-morpholin-4-ylphenyl)propyl]benzenesulfonamide
CID 16890996
3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891167
4-ethoxy-3-methyl-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891183
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890531

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 16890918) is N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCCCc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is FCDMHCWSONTGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c24-28(25,19-9-10-20-21(16-19)27-15-14-26-20)22-11-3-4-17-5-7-18(8-6-17)23-12-1-2-13-23/h5-10,16,22H,1-4,11-15H2.
What are the key properties of N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 402.52 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 16890918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).