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

C18H21NO4S — CID 133230316

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NC(C)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H21NO4S/c1-13-4-3-5-15(10-13)12-24(20,21)19-14(2)16-6-7-17-18(11-16)23-9-8-22-17/h3-7,10-11,14,19H,8-9,12H2,1-2H3
InChIKeyBWROLWWTACICNT-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.95
Rot. Bonds5

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide (PubChem CID 133230316) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
PubChem CID133230316
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NC(C)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H21NO4S/c1-13-4-3-5-15(10-13)12-24(20,21)19-14(2)16-6-7-17-18(11-16)23-9-8-22-17/h3-7,10-11,14,19H,8-9,12H2,1-2H3
InChIKeyBWROLWWTACICNT-UHFFFAOYSA-N
XLogP2.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylphenyl)-N-[(1S)-1-phenylethyl]methanesulfonamide
CID 27210154
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-phenylmethanesulfonamide
CID 33038839
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
CID 107651412
3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide
CID 60959785
1-(2,4-dichlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanesulfonamide
CID 133230322
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(3-methylphenyl)methanesulfonamide
CID 110314205
6-[(1R)-1-(sulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 95135138
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
N-(2,4-dimethylpentan-3-yl)-1-(3-methylphenyl)methanesulfonamide
CID 27210808
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
CID 42928280
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 133230460
2-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356180

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide (CID 133230316) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide is Cc1cccc(CS(=O)(=O)NC(C)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide?
The InChIKey is BWROLWWTACICNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13-4-3-5-15(10-13)12-24(20,21)19-14(2)16-6-7-17-18(11-16)23-9-8-22-17/h3-7,10-11,14,19H,8-9,12H2,1-2H3.
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 133230316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).