[(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate

C11H14N2O8S2 — CID 160649851

IUPAC[(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1COc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2C1
InChIInChI=1S/C11H14N2O8S2/c1-22(16,17)21-6-7-2-9-10(13(14)15)3-8(23(12,18)19)4-11(9)20-5-7/h3-4,7H,2,5-6H2,1H3,(H2,12,18,19)/t7-/m0/s1
InChIKeyRKGUUYWGKQIYRQ-ZETCQYMHSA-N
MW366.37 g/mol
LogP-0.23
Rot. Bonds5

About [(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate

[(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate (PubChem CID 160649851) has the molecular formula C11H14N2O8S2 and a molecular weight of 366.37 g/mol. Its IUPAC name is [(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate
PubChem CID160649851
Molecular FormulaC11H14N2O8S2
Molecular Weight366.37 g/mol
Exact Mass366.02
IUPAC Name[(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1COc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2C1
InChIInChI=1S/C11H14N2O8S2/c1-22(16,17)21-6-7-2-9-10(13(14)15)3-8(23(12,18)19)4-11(9)20-5-7/h3-4,7H,2,5-6H2,1H3,(H2,12,18,19)/t7-/m0/s1
InChIKeyRKGUUYWGKQIYRQ-ZETCQYMHSA-N
XLogP-0.23
TPSA155.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate
CID 146472626
[(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate
CID 14292094
4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide
CID 67126805
4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-nitrobenzenesulfonamide
CID 7776848
(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 146472441
3-nitro-4-[[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]methoxy]benzenesulfonamide
CID 67126683
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516
(2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide
CID 142458109
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate (CID 160649851) is [(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1COc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2C1.
What is the InChIKey of [(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate?
The InChIKey is RKGUUYWGKQIYRQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N2O8S2/c1-22(16,17)21-6-7-2-9-10(13(14)15)3-8(23(12,18)19)4-11(9)20-5-7/h3-4,7H,2,5-6H2,1H3,(H2,12,18,19)/t7-/m0/s1.
What are the key properties of [(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate?
[(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate has a molecular weight of 366.37 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-nitro-7-sulfamoyl-3,4-dihydro-2H-chromen-3-yl]methyl methanesulfonate is sourced from PubChem (CID 160649851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).