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

C18H27ClFN3O4S — CID 172909998

IUPACN-[(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
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)CNS(=O)(=O)c1ccc(F)c(C)c1.Cl
InChIInChI=1S/C18H26FN3O4S.ClH/c1-11-5-14(3-4-15(11)19)27(24,25)21-10-18(23)22-16-6-12-8-20-9-13(12)7-17(16)26-2;/h3-5,12-13,16-17,20-21H,6-10H2,1-2H3,(H,22,23);1H/t12-,13+,16-,17-;/m0./s1
InChIKeyINPDYILSTHNVCW-FLWYHDDNSA-N
MW435.95 g/mol
LogP0.96
Rot. Bonds6

About 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

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 (PubChem CID 172909998) has the molecular formula C18H27ClFN3O4S and a molecular weight of 435.95 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-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide;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-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide;hydrochloride
PubChem CID172909998
Molecular FormulaC18H27ClFN3O4S
Molecular Weight435.95 g/mol
Exact Mass435.14
IUPAC NameN-[(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
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)CNS(=O)(=O)c1ccc(F)c(C)c1.Cl
InChIInChI=1S/C18H26FN3O4S.ClH/c1-11-5-14(3-4-15(11)19)27(24,25)21-10-18(23)22-16-6-12-8-20-9-13(12)7-17(16)26-2;/h3-5,12-13,16-17,20-21H,6-10H2,1-2H3,(H,22,23);1H/t12-,13+,16-,17-;/m0./s1
InChIKeyINPDYILSTHNVCW-FLWYHDDNSA-N
XLogP0.96
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 113002239
N-(3,5-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide
CID 113001384
N-(2,5-dimethoxyphenyl)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide
CID 112999196
N-(2,5-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide
CID 113001324
N-(4-tert-butylphenyl)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide
CID 112997610
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 112993355
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(1-phenylethyl)acetamide
CID 112992360
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 112991969
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
CID 91842029
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
3,4-difluoro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzenesulfonamide
CID 43597244
N-[(1-acetylpiperidin-4-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 110736227

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-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide;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-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide;hydrochloride (CID 172909998) is 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.
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-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide;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-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide;hydrochloride is CO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)CNS(=O)(=O)c1ccc(F)c(C)c1.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-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide;hydrochloride?
The InChIKey is INPDYILSTHNVCW-FLWYHDDNSA-N. The full InChI is InChI=1S/C18H26FN3O4S.ClH/c1-11-5-14(3-4-15(11)19)27(24,25)21-10-18(23)22-16-6-12-8-20-9-13(12)7-17(16)26-2;/h3-5,12-13,16-17,20-21H,6-10H2,1-2H3,(H,22,23);1H/t12-,13+,16-,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-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide;hydrochloride?
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 has a molecular weight of 435.95 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-[(4-fluoro-3-methylphenyl)sulfonylamino]acetamide;hydrochloride is sourced from PubChem (CID 172909998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).