2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide

C18H23N3O4S — CID 70716058

IUPAC2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide
SMILESCNC(=O)CNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1
InChIInChI=1S/C18H23N3O4S/c1-19-17(22)10-20-26(24,25)16-8-6-13(7-9-16)18(23)21-11-14-4-2-3-5-15(14)12-21/h2-3,6-9,14-15,20H,4-5,10-12H2,1H3,(H,19,22)/t14-,15+
InChIKeyQYBMSNXXNOWNHU-GASCZTMLSA-N
MW377.47 g/mol
LogP0.75
Rot. Bonds5

About 2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide

2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide (PubChem CID 70716058) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide
PubChem CID70716058
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide
SMILESCNC(=O)CNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1
InChIInChI=1S/C18H23N3O4S/c1-19-17(22)10-20-26(24,25)16-8-6-13(7-9-16)18(23)21-11-14-4-2-3-5-15(14)12-21/h2-3,6-9,14-15,20H,4-5,10-12H2,1H3,(H,19,22)/t14-,15+
InChIKeyQYBMSNXXNOWNHU-GASCZTMLSA-N
XLogP0.75
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide
CID 136581329
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 79406673
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride
CID 154897597
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride
CID 154896291
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
CID 56864691
2-[[4-(2-chloroethyl)phenyl]sulfonylamino]-N-methylacetamide
CID 43662571
1-[4-[[2-(methylamino)-2-oxoethyl]sulfamoyl]phenyl]cyclopropane-1-carboxylic acid
CID 115914236
4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 2531360
N-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methyl]-4-fluorobenzenesulfonamide
CID 5073698
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 120659862
4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide
CID 42452992

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide?
The IUPAC name of 2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide (CID 70716058) is 2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide?
The canonical SMILES for 2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide is CNC(=O)CNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1.
What is the InChIKey of 2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide?
The InChIKey is QYBMSNXXNOWNHU-GASCZTMLSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-19-17(22)10-20-26(24,25)16-8-6-13(7-9-16)18(23)21-11-14-4-2-3-5-15(14)12-21/h2-3,6-9,14-15,20H,4-5,10-12H2,1H3,(H,19,22)/t14-,15+.
What are the key properties of 2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide?
2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide has a molecular weight of 377.47 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide is sourced from PubChem (CID 70716058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).