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

C16H25NO4S — CID 35396653

IUPACN-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCCC[C@H](CC)CNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO4S/c1-3-5-6-13(4-2)12-17-22(18,19)14-7-8-15-16(11-14)21-10-9-20-15/h7-8,11,13,17H,3-6,9-10,12H2,1-2H3/t13-/m0/s1
InChIKeyNLPZTQSMGZHNJQ-ZDUSSCGKSA-N
MW327.45 g/mol
LogP2.95
Rot. Bonds8

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

N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 35396653) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID35396653
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC NameN-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCCC[C@H](CC)CNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO4S/c1-3-5-6-13(4-2)12-17-22(18,19)14-7-8-15-16(11-14)21-10-9-20-15/h7-8,11,13,17H,3-6,9-10,12H2,1-2H3/t13-/m0/s1
InChIKeyNLPZTQSMGZHNJQ-ZDUSSCGKSA-N
XLogP2.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylhexyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 46457555
4-amino-N-(2-ethylhexyl)-3-fluorobenzenesulfonamide
CID 107819740
3-amino-N-(2-ethylhexyl)-4-methylbenzenesulfonamide
CID 107816800
N-(2-ethylhexyl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20858663
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
CID 3796406
N-(2-ethylhexyl)-3-methylsulfonylbenzenesulfonamide
CID 42955218
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55102421
N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66109301
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide
CID 43008366
4-(aminomethyl)-N-(2-ethylhexyl)benzenesulfonamide
CID 107816801
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
4-amino-N-(2-ethylhexyl)-3-methoxybenzenesulfonamide
CID 107819726

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 35396653) is N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCCC[C@H](CC)CNS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is NLPZTQSMGZHNJQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-3-5-6-13(4-2)12-17-22(18,19)14-7-8-15-16(11-14)21-10-9-20-15/h7-8,11,13,17H,3-6,9-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 327.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 35396653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).