N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid

C18H29N3O6S2 — CID 172910139

IUPACN-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CNS(=O)(=O)c3cccs3)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C17H27N3O4S2.CH2O2/c1-19(2)14-7-12-10-20(11-13(12)8-15(14)24-3)16(21)9-18-26(22,23)17-5-4-6-25-17;2-1-3/h4-6,12-15,18H,7-11H2,1-3H3;1H,(H,2,3)/t12-,13+,14-,15-;/m1./s1
InChIKeyJVUDZWRPRXFSKW-XKKAXVAMSA-N
MW447.58 g/mol
LogP0.54
Rot. Bonds6

About N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid

N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid (PubChem CID 172910139) has the molecular formula C18H29N3O6S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid.

Molecular Properties

Compound NameN-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid
PubChem CID172910139
Molecular FormulaC18H29N3O6S2
Molecular Weight447.58 g/mol
Exact Mass447.15
IUPAC NameN-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid
SMILESCO[C@@H]1C[C@H]2CN(C(=O)CNS(=O)(=O)c3cccs3)C[C@H]2C[C@H]1N(C)C.O=CO
InChIInChI=1S/C17H27N3O4S2.CH2O2/c1-19(2)14-7-12-10-20(11-13(12)8-15(14)24-3)16(21)9-18-26(22,23)17-5-4-6-25-17;2-1-3/h4-6,12-15,18H,7-11H2,1-3H3;1H,(H,2,3)/t12-,13+,14-,15-;/m1./s1
InChIKeyJVUDZWRPRXFSKW-XKKAXVAMSA-N
XLogP0.54
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid with MolForge

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Related Compounds

1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3,3-diphenylpropan-1-one;formic acid
CID 172911477
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 120658921
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
CID 120658920
1-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-phenylpentan-1-one;formic acid
CID 172896534
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 39888506
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 112991880
N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
CID 119491037
N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
CID 120748005
N-[2-[4-(aminomethyl)piperidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 119423527
formic acid;N-[2-oxo-2-[(2'S,3R)-2-oxo-2'-propylspiro[1H-indole-3,3'-pyrrolidine]-1'-yl]ethyl]thiophene-2-sulfonamide
CID 171686558
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 22583185
N,N-dimethyl-4-[(thiophen-2-ylsulfonylamino)methyl]piperidine-1-sulfonamide
CID 131702793

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid?
The IUPAC name of N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid (CID 172910139) is N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid.
What is the SMILES notation for N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid?
The canonical SMILES for N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid is CO[C@@H]1C[C@H]2CN(C(=O)CNS(=O)(=O)c3cccs3)C[C@H]2C[C@H]1N(C)C.O=CO.
What is the InChIKey of N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid?
The InChIKey is JVUDZWRPRXFSKW-XKKAXVAMSA-N. The full InChI is InChI=1S/C17H27N3O4S2.CH2O2/c1-19(2)14-7-12-10-20(11-13(12)8-15(14)24-3)16(21)9-18-26(22,23)17-5-4-6-25-17;2-1-3/h4-6,12-15,18H,7-11H2,1-3H3;1H,(H,2,3)/t12-,13+,14-,15-;/m1./s1.
What are the key properties of N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid?
N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid has a molecular weight of 447.58 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]thiophene-2-sulfonamide;formic acid is sourced from PubChem (CID 172910139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).