3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide

C16H15ClFNO5S — CID 124759644

IUPAC3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC[C@@H](O)c1ccc2c(c1)OCCO2)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFNO5S/c17-12-8-11(2-3-13(12)18)25(21,22)19-9-14(20)10-1-4-15-16(7-10)24-6-5-23-15/h1-4,7-8,14,19-20H,5-6,9H2/t14-/m1/s1
InChIKeyHDBNPUZJZAYDON-CQSZACIVSA-N
MW387.82 g/mol
LogP2.26
Rot. Bonds5

About 3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide

3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide (PubChem CID 124759644) has the molecular formula C16H15ClFNO5S and a molecular weight of 387.82 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide
PubChem CID124759644
Molecular FormulaC16H15ClFNO5S
Molecular Weight387.82 g/mol
Exact Mass387.03
IUPAC Name3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC[C@@H](O)c1ccc2c(c1)OCCO2)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFNO5S/c17-12-8-11(2-3-13(12)18)25(21,22)19-9-14(20)10-1-4-15-16(7-10)24-6-5-23-15/h1-4,7-8,14,19-20H,5-6,9H2/t14-/m1/s1
InChIKeyHDBNPUZJZAYDON-CQSZACIVSA-N
XLogP2.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110279885
N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyridine-3-sulfonamide
CID 124727871
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide
CID 124727355
3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide
CID 97105738
3-chloro-4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43502351
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110663406
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide
CID 119099582
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41455072
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63299069
N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]benzenesulfonamide
CID 97248769
3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide
CID 71781618
N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344702

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide (CID 124759644) is 3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide is O=S(=O)(NC[C@@H](O)c1ccc2c(c1)OCCO2)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide?
The InChIKey is HDBNPUZJZAYDON-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15ClFNO5S/c17-12-8-11(2-3-13(12)18)25(21,22)19-9-14(20)10-1-4-15-16(7-10)24-6-5-23-15/h1-4,7-8,14,19-20H,5-6,9H2/t14-/m1/s1.
What are the key properties of 3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide has a molecular weight of 387.82 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 124759644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).