N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide

C20H25NO4S — CID 110314205

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NCCCCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H25NO4S/c1-16-5-4-7-18(13-16)15-26(22,23)21-10-3-2-6-17-8-9-19-20(14-17)25-12-11-24-19/h4-5,7-9,13-14,21H,2-3,6,10-12,15H2,1H3
InChIKeyZMINTAIZSIQHHV-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.21
Rot. Bonds8

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide (PubChem CID 110314205) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide
PubChem CID110314205
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NCCCCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H25NO4S/c1-16-5-4-7-18(13-16)15-26(22,23)21-10-3-2-6-17-8-9-19-20(14-17)25-12-11-24-19/h4-5,7-9,13-14,21H,2-3,6,10-12,15H2,1H3
InChIKeyZMINTAIZSIQHHV-UHFFFAOYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(2-methylphenyl)methanesulfonamide
CID 110314204
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 62312995
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 133230316
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-(2-fluorophenyl)ethanesulfonamide
CID 110312242
N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 110729947
N-(4-methoxybutyl)-1-(3-methylphenyl)methanesulfonamide
CID 110418031
N-(4,4-dimethylpentyl)-1-(3-methylphenyl)methanesulfonamide
CID 110421112
1-(4-aminophenyl)-N-[2-(3-methylphenyl)ethyl]methanesulfonamide
CID 62314442
2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
CID 113220739
N-[2-(furan-2-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 110733578
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
1-(3-methylphenyl)-N-(2-morpholin-4-ylsulfonylethyl)methanesulfonamide
CID 110287654

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide (CID 110314205) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide is Cc1cccc(CS(=O)(=O)NCCCCc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide?
The InChIKey is ZMINTAIZSIQHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-16-5-4-7-18(13-16)15-26(22,23)21-10-3-2-6-17-8-9-19-20(14-17)25-12-11-24-19/h4-5,7-9,13-14,21H,2-3,6,10-12,15H2,1H3.
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide has a molecular weight of 375.49 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 110314205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).