sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide

C19H20N2OS2 — CID 159567121

IUPACsulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cnccc2c1)[C@H]1C[C@@H]1c1ccccc1.S.S
InChIInChI=1S/C19H16N2O.2H2S/c22-19(18-11-17(18)13-4-2-1-3-5-13)21-16-7-6-15-12-20-9-8-14(15)10-16;;/h1-10,12,17-18H,11H2,(H,21,22);2*1H2/t17-,18+;;/m1../s1
InChIKeyMHIOHDZAFBMCHJ-WCRQIBMVSA-N
MW356.52 g/mol
LogP4.20
Rot. Bonds3

About sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide

sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide (PubChem CID 159567121) has the molecular formula C19H20N2OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namesulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
PubChem CID159567121
Molecular FormulaC19H20N2OS2
Molecular Weight356.52 g/mol
Exact Mass356.10
IUPAC Namesulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cnccc2c1)[C@H]1C[C@@H]1c1ccccc1.S.S
InChIInChI=1S/C19H16N2O.2H2S/c22-19(18-11-17(18)13-4-2-1-3-5-13)21-16-7-6-15-12-20-9-8-14(15)10-16;;/h1-10,12,17-18H,11H2,(H,21,22);2*1H2/t17-,18+;;/m1../s1
InChIKeyMHIOHDZAFBMCHJ-WCRQIBMVSA-N
XLogP4.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
CID 140944098
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490
N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 135199989
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 155370478
[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl] morpholine-4-carboxylate
CID 142446837
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 135374939
(2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide
CID 172895311
cis-(1R,2S)-2-phenyl-N-[4-[4-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]cyclopropane-1-carboxamide
CID 93010782
N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide
CID 155370547

Frequently Asked Questions

What is the IUPAC name of sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide (CID 159567121) is sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide is O=C(Nc1ccc2cnccc2c1)[C@H]1C[C@@H]1c1ccccc1.S.S.
What is the InChIKey of sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide?
The InChIKey is MHIOHDZAFBMCHJ-WCRQIBMVSA-N. The full InChI is InChI=1S/C19H16N2O.2H2S/c22-19(18-11-17(18)13-4-2-1-3-5-13)21-16-7-6-15-12-20-9-8-14(15)10-16;;/h1-10,12,17-18H,11H2,(H,21,22);2*1H2/t17-,18+;;/m1../s1.
What are the key properties of sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide?
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide has a molecular weight of 356.52 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159567121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).