N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride

C18H23ClN2O5S — CID 172912664

IUPACN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NS(=O)(=O)c1ccc2oc(=O)ccc2c1.Cl
InChIInChI=1S/C18H22N2O5S.ClH/c1-24-17-8-13-10-19-9-12(13)7-15(17)20-26(22,23)14-3-4-16-11(6-14)2-5-18(21)25-16;/h2-6,12-13,15,17,19-20H,7-10H2,1H3;1H/t12-,13+,15-,17-;/m0./s1
InChIKeyMEGJMLPEOLQJCJ-YYMCOREQSA-N
MW414.91 g/mol
LogP1.51
Rot. Bonds4

About N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride

N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride (PubChem CID 172912664) has the molecular formula C18H23ClN2O5S and a molecular weight of 414.91 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride
PubChem CID172912664
Molecular FormulaC18H23ClN2O5S
Molecular Weight414.91 g/mol
Exact Mass414.10
IUPAC NameN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NS(=O)(=O)c1ccc2oc(=O)ccc2c1.Cl
InChIInChI=1S/C18H22N2O5S.ClH/c1-24-17-8-13-10-19-9-12(13)7-15(17)20-26(22,23)14-3-4-16-11(6-14)2-5-18(21)25-16;/h2-6,12-13,15,17,19-20H,7-10H2,1H3;1H/t12-,13+,15-,17-;/m0./s1
InChIKeyMEGJMLPEOLQJCJ-YYMCOREQSA-N
XLogP1.51
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride with MolForge

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Related Compounds

N-(3-methylpiperidin-4-yl)-2-oxochromene-6-sulfonamide
CID 120724998
2-oxo-N-piperidin-4-ylchromene-6-sulfonamide
CID 43603317
N-methyl-2-oxochromene-6-sulfonamide
CID 43245047
N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide
CID 66186859
2-oxo-N-(pyrrolidin-3-ylmethyl)chromene-6-sulfonamide;hydrochloride
CID 120721014
2-oxo-N-(piperidin-3-ylmethyl)chromene-6-sulfonamide;hydrochloride
CID 119968249
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;hydrochloride
CID 172910217
N-(1-methoxypropan-2-yl)-2-oxochromene-6-sulfonamide
CID 134062008
6-(2-oxochromen-6-yl)sulfonylchromen-2-one
CID 15353044
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide;hydrochloride
CID 172909998
3,4-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 43597244
N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide
CID 42588667

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride (CID 172912664) is N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride is CO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NS(=O)(=O)c1ccc2oc(=O)ccc2c1.Cl.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride?
The InChIKey is MEGJMLPEOLQJCJ-YYMCOREQSA-N. The full InChI is InChI=1S/C18H22N2O5S.ClH/c1-24-17-8-13-10-19-9-12(13)7-15(17)20-26(22,23)14-3-4-16-11(6-14)2-5-18(21)25-16;/h2-6,12-13,15,17,19-20H,7-10H2,1H3;1H/t12-,13+,15-,17-;/m0./s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride?
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride has a molecular weight of 414.91 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride is sourced from PubChem (CID 172912664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).