trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide

C25H29NO4S — CID 59009532

IUPACtrans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)c1ccc2c(c1)COC(c1ccccc1)C2)C(C)(C)C
InChIInChI=1S/C25H29NO4S/c1-5-20-15-25(20,24(2,3)4)23(27)26-31(28,29)21-12-11-18-14-22(30-16-19(18)13-21)17-9-7-6-8-10-17/h5-13,20,22H,1,14-16H2,2-4H3,(H,26,27)/t20-,22?,25-/m1/s1
InChIKeyYIYQHMCTWXWNHO-RXGIRIMYSA-N
MW439.58 g/mol
LogP4.54
Rot. Bonds5

About trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide

trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide (PubChem CID 59009532) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide
PubChem CID59009532
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Nametrans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)c1ccc2c(c1)COC(c1ccccc1)C2)C(C)(C)C
InChIInChI=1S/C25H29NO4S/c1-5-20-15-25(20,24(2,3)4)23(27)26-31(28,29)21-12-11-18-14-22(30-16-19(18)13-21)17-9-7-6-8-10-17/h5-13,20,22H,1,14-16H2,2-4H3,(H,26,27)/t20-,22?,25-/m1/s1
InChIKeyYIYQHMCTWXWNHO-RXGIRIMYSA-N
XLogP4.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide (CID 59009532) is trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)c1ccc2c(c1)COC(c1ccccc1)C2)C(C)(C)C.
What is the InChIKey of trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is YIYQHMCTWXWNHO-RXGIRIMYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-5-20-15-25(20,24(2,3)4)23(27)26-31(28,29)21-12-11-18-14-22(30-16-19(18)13-21)17-9-7-6-8-10-17/h5-13,20,22H,1,14-16H2,2-4H3,(H,26,27)/t20-,22?,25-/m1/s1.
What are the key properties of trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-tert-butyl-2-ethenyl-N-[(3-phenyl-3,4-dihydro-1H-isochromen-7-yl)sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59009532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).