cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide

C22H23NO4S — CID 59665765

IUPACcis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1ccc2c(c1)OC(c1ccccc1)CC2
InChIInChI=1S/C22H23NO4S/c1-3-17-14-22(17,2)21(24)23-28(25,26)18-11-9-16-10-12-19(27-20(16)13-18)15-7-5-4-6-8-15/h3-9,11,13,17,19H,1,10,12,14H2,2H3,(H,23,24)/t17-,19?,22+/m1/s1
InChIKeyLAOAGYZGYUBIBE-KKGGMLHBSA-N
MW397.50 g/mol
LogP3.77
Rot. Bonds5

About cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide (PubChem CID 59665765) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide
PubChem CID59665765
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Namecis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1ccc2c(c1)OC(c1ccccc1)CC2
InChIInChI=1S/C22H23NO4S/c1-3-17-14-22(17,2)21(24)23-28(25,26)18-11-9-16-10-12-19(27-20(16)13-18)15-7-5-4-6-8-15/h3-9,11,13,17,19H,1,10,12,14H2,2H3,(H,23,24)/t17-,19?,22+/m1/s1
InChIKeyLAOAGYZGYUBIBE-KKGGMLHBSA-N
XLogP3.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.77
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 cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide (CID 59665765) is cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1ccc2c(c1)OC(c1ccccc1)CC2.
What is the InChIKey of cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is LAOAGYZGYUBIBE-KKGGMLHBSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-3-17-14-22(17,2)21(24)23-28(25,26)18-11-9-16-10-12-19(27-20(16)13-18)15-7-5-4-6-8-15/h3-9,11,13,17,19H,1,10,12,14H2,2H3,(H,23,24)/t17-,19?,22+/m1/s1.
What are the key properties of cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-ethenyl-1-methyl-N-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59665765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).