[7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate

C18H21NO6S2 — CID 10573685

IUPAC[7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3ccc(NS(C)(=O)=O)cc3O2)cc1
InChIInChI=1S/C18H21NO6S2/c1-13-3-9-17(10-4-13)27(22,23)24-12-16-8-6-14-5-7-15(11-18(14)25-16)19-26(2,20)21/h3-5,7,9-11,16,19H,6,8,12H2,1-2H3
InChIKeyLXIGODQWVGQMSS-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.47
Rot. Bonds6

About [7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate

[7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10573685) has the molecular formula C18H21NO6S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is [7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID10573685
Molecular FormulaC18H21NO6S2
Molecular Weight411.50 g/mol
Exact Mass411.08
IUPAC Name[7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCc3ccc(NS(C)(=O)=O)cc3O2)cc1
InChIInChI=1S/C18H21NO6S2/c1-13-3-9-17(10-4-13)27(22,23)24-12-16-8-6-14-5-7-15(11-18(14)25-16)19-26(2,20)21/h3-5,7,9-11,16,19H,6,8,12H2,1-2H3
InChIKeyLXIGODQWVGQMSS-UHFFFAOYSA-N
XLogP2.47
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 160998692
[(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 89361001
N-[2-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide
CID 10591372
2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate
CID 14838443
[(6S)-6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl]methyl 4-methylbenzenesulfonate
CID 2729114
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate
CID 23284889
[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 54071671
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 87701528
N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine
CID 129384674
[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850180
[(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
CID 86586357

Frequently Asked Questions

What is the IUPAC name of [7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate (CID 10573685) is [7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCc3ccc(NS(C)(=O)=O)cc3O2)cc1.
What is the InChIKey of [7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LXIGODQWVGQMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S2/c1-13-3-9-17(10-4-13)27(22,23)24-12-16-8-6-14-5-7-15(11-18(14)25-16)19-26(2,20)21/h3-5,7,9-11,16,19H,6,8,12H2,1-2H3.
What are the key properties of [7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?
[7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 411.50 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10573685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).