ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide

C31H44N2O3S2 — CID 159627381

IUPACethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide
SMILESCC.CC.CC.O=C(Cc1ccccc1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1cccs1
InChIInChI=1S/C25H26N2O3S2.3C2H6/c28-23(13-17-5-2-1-3-6-17)26-22-11-10-18-14-19-8-9-20(15-21(18)16-22)25(19)27-32(29,30)24-7-4-12-31-24;3*1-2/h1-7,10-12,16,19-20,25,27H,8-9,13-15H2,(H,26,28);3*1-2H3/t19-,20+,25+;;;/m0.../s1
InChIKeyMORDXTXWTWMSPG-FDYIARELSA-N
MW556.84 g/mol
LogP7.48
Rot. Bonds6

About ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide

ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide (PubChem CID 159627381) has the molecular formula C31H44N2O3S2 and a molecular weight of 556.84 g/mol. Its IUPAC name is ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide.

Molecular Properties

Compound Nameethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide
PubChem CID159627381
Molecular FormulaC31H44N2O3S2
Molecular Weight556.84 g/mol
Exact Mass556.28
IUPAC Nameethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide
SMILESCC.CC.CC.O=C(Cc1ccccc1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1cccs1
InChIInChI=1S/C25H26N2O3S2.3C2H6/c28-23(13-17-5-2-1-3-6-17)26-22-11-10-18-14-19-8-9-20(15-21(18)16-22)25(19)27-32(29,30)24-7-4-12-31-24;3*1-2/h1-7,10-12,16,19-20,25,27H,8-9,13-15H2,(H,26,28);3*1-2H3/t19-,20+,25+;;;/m0.../s1
InChIKeyMORDXTXWTWMSPG-FDYIARELSA-N
XLogP7.48
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide with MolForge

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Related Compounds

N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]butan-2-yl]-2-phenylacetamide
CID 55479196
2-phenyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 108560111
N-(14-tetracyclo[8.3.1.02,13.03,8]tetradeca-3,5,7-trienyl)thiophene-2-sulfonamide
CID 91599372
N-(3-bromophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39191280
N-(3-fluorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39267237
N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide
CID 46830032
N-(4-chlorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39154419
N-(3-ethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810884
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-thiophen-2-ylacetamide
CID 16930865
N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienylmethyl)thiophene-2-sulfonamide
CID 91354078
N-[4-(cyclohexylsulfamoyl)phenyl]-2-phenylacetamide
CID 4627278
3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16930643

Frequently Asked Questions

What is the IUPAC name of ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide?
The IUPAC name of ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide (CID 159627381) is ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide.
What is the SMILES notation for ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide?
The canonical SMILES for ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide is CC.CC.CC.O=C(Cc1ccccc1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1cccs1.
What is the InChIKey of ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide?
The InChIKey is MORDXTXWTWMSPG-FDYIARELSA-N. The full InChI is InChI=1S/C25H26N2O3S2.3C2H6/c28-23(13-17-5-2-1-3-6-17)26-22-11-10-18-14-19-8-9-20(15-21(18)16-22)25(19)27-32(29,30)24-7-4-12-31-24;3*1-2/h1-7,10-12,16,19-20,25,27H,8-9,13-15H2,(H,26,28);3*1-2H3/t19-,20+,25+;;;/m0.../s1.
What are the key properties of ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide?
ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide has a molecular weight of 556.84 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-phenyl-N-[(1R,10S,13R)-13-(thiophen-2-ylsulfonylamino)-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]acetamide is sourced from PubChem (CID 159627381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).