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

C18H21ClN2O4S — CID 42344702

IUPACN-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(C)[C@H](CNS(=O)(=O)c1ccc2c(c1)OCCO2)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O4S/c1-21(2)16(13-4-3-5-14(19)10-13)12-20-26(22,23)15-6-7-17-18(11-15)25-9-8-24-17/h3-7,10-11,16,20H,8-9,12H2,1-2H3/t16-/m1/s1
InChIKeyYXOTTZOLSYPGBZ-MRXNPFEDSA-N
MW396.90 g/mol
LogP2.69
Rot. Bonds6

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

N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 42344702) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID42344702
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(C)[C@H](CNS(=O)(=O)c1ccc2c(c1)OCCO2)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O4S/c1-21(2)16(13-4-3-5-14(19)10-13)12-20-26(22,23)15-6-7-17-18(11-15)25-9-8-24-17/h3-7,10-11,16,20H,8-9,12H2,1-2H3/t16-/m1/s1
InChIKeyYXOTTZOLSYPGBZ-MRXNPFEDSA-N
XLogP2.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41455072
3-chloro-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 44903192
N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
CID 55580264
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9462686
2-chloro-N-[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]benzenesulfonamide
CID 112506805
N-[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-5-methylthiophene-2-sulfonamide
CID 112506789
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344442
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110279885
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110663406
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55102421
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344578
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 42344702) is N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CN(C)[C@H](CNS(=O)(=O)c1ccc2c(c1)OCCO2)c1cccc(Cl)c1.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is YXOTTZOLSYPGBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-21(2)16(13-4-3-5-14(19)10-13)12-20-26(22,23)15-6-7-17-18(11-15)25-9-8-24-17/h3-7,10-11,16,20H,8-9,12H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 396.90 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 42344702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).