N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide

C22H27ClN2O5S — CID 31987082

IUPACN-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27ClN2O5S/c1-25(16-17-6-8-18(23)9-7-17)22(26)5-3-2-4-12-24-31(27,28)19-10-11-20-21(15-19)30-14-13-29-20/h6-11,15,24H,2-5,12-14,16H2,1H3
InChIKeyKEDCCQWLSSXNQV-UHFFFAOYSA-N
MW466.99 g/mol
LogP3.61
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide

N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide (PubChem CID 31987082) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
PubChem CID31987082
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC NameN-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27ClN2O5S/c1-25(16-17-6-8-18(23)9-7-17)22(26)5-3-2-4-12-24-31(27,28)19-10-11-20-21(15-19)30-14-13-29-20/h6-11,15,24H,2-5,12-14,16H2,1H3
InChIKeyKEDCCQWLSSXNQV-UHFFFAOYSA-N
XLogP3.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide
CID 29251280
N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
CID 55580264
N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 24613385
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 55351922
N-[3-chloro-4-(dimethylamino)phenyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55821292
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
N-[(4-chlorophenyl)methyl]-N-methyl-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 26594048
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346133
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-1-yl)-N-methylhexanamide
CID 55540063

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide (CID 31987082) is N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide is CN(Cc1ccc(Cl)cc1)C(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide?
The InChIKey is KEDCCQWLSSXNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-25(16-17-6-8-18(23)9-7-17)22(26)5-3-2-4-12-24-31(27,28)19-10-11-20-21(15-19)30-14-13-29-20/h6-11,15,24H,2-5,12-14,16H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide?
N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide has a molecular weight of 466.99 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide is sourced from PubChem (CID 31987082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).