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

C19H23ClN2O4S — CID 110278495

IUPACN-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(C)CCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O4S/c1-22(2)10-9-17(14-3-5-15(20)6-4-14)21-27(23,24)16-7-8-18-19(13-16)26-12-11-25-18/h3-8,13,17,21H,9-12H2,1-2H3
InChIKeyBDYFNGRMCIBHLC-UHFFFAOYSA-N
MW410.92 g/mol
LogP3.08
Rot. Bonds7

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

N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 110278495) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID110278495
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC NameN-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(C)CCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O4S/c1-22(2)10-9-17(14-3-5-15(20)6-4-14)21-27(23,24)16-7-8-18-19(13-16)26-12-11-25-18/h3-8,13,17,21H,9-12H2,1-2H3
InChIKeyBDYFNGRMCIBHLC-UHFFFAOYSA-N
XLogP3.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 110278494
N-[(2R)-4-(dimethylamino)butan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 95637328
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43001317
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 5176418
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate
CID 38255043
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,4-difluorobenzenesulfonamide
CID 9356151
(2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 40812088
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 110278495) is N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CN(C)CCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is BDYFNGRMCIBHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4S/c1-22(2)10-9-17(14-3-5-15(20)6-4-14)21-27(23,24)16-7-8-18-19(13-16)26-12-11-25-18/h3-8,13,17,21H,9-12H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 410.92 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 110278495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).