N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C22H29N3O5S — CID 42388653

IUPACN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H29N3O5S/c1-28-20-6-3-2-5-19(20)25-13-11-24(12-14-25)10-4-9-23-31(26,27)18-7-8-21-22(17-18)30-16-15-29-21/h2-3,5-8,17,23H,4,9-16H2,1H3
InChIKeyGMRJJMQUGCSIQD-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.96
Rot. Bonds8

About N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 42388653) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID42388653
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H29N3O5S/c1-28-20-6-3-2-5-19(20)25-13-11-24(12-14-25)10-4-9-23-31(26,27)18-7-8-21-22(17-18)30-16-15-29-21/h2-3,5-8,17,23H,4,9-16H2,1H3
InChIKeyGMRJJMQUGCSIQD-UHFFFAOYSA-N
XLogP1.96
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42267855
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388981
N-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42389145
4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide
CID 42267853
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethoxybenzenesulfonamide
CID 42388939
1-[3-(dimethylsulfamoylamino)propyl]-4-(2-methoxyphenyl)piperazine
CID 110284680
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388817
N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 66801179
5-chloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-methylbenzenesulfonamide
CID 42388721
5-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]naphthalene-1-sulfonamide
CID 44598727
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfamoyl]cyclopentanamine
CID 110624557

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 42388653) is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is GMRJJMQUGCSIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-28-20-6-3-2-5-19(20)25-13-11-24(12-14-25)10-4-9-23-31(26,27)18-7-8-21-22(17-18)30-16-15-29-21/h2-3,5-8,17,23H,4,9-16H2,1H3.
What are the key properties of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 447.56 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 42388653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).