cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide

C22H25NO4S — CID 59009647

IUPACcis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1)C(C)C
InChIInChI=1S/C22H25NO4S/c1-4-18-14-22(18,16(2)3)21(24)23-28(25,26)20-12-8-11-19(13-20)27-15-17-9-6-5-7-10-17/h4-13,16,18H,1,14-15H2,2-3H3,(H,23,24)/t18-,22-/m1/s1
InChIKeyUOERMVSOCRRCLI-XMSQKQJNSA-N
MW399.51 g/mol
LogP3.92
Rot. Bonds8

About cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide

cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide (PubChem CID 59009647) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide
PubChem CID59009647
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Namecis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1)C(C)C
InChIInChI=1S/C22H25NO4S/c1-4-18-14-22(18,16(2)3)21(24)23-28(25,26)20-12-8-11-19(13-20)27-15-17-9-6-5-7-10-17/h4-13,16,18H,1,14-15H2,2-3H3,(H,23,24)/t18-,22-/m1/s1
InChIKeyUOERMVSOCRRCLI-XMSQKQJNSA-N
XLogP3.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.92
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-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide (CID 59009647) is cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1)C(C)C.
What is the InChIKey of cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide?
The InChIKey is UOERMVSOCRRCLI-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-4-18-14-22(18,16(2)3)21(24)23-28(25,26)20-12-8-11-19(13-20)27-15-17-9-6-5-7-10-17/h4-13,16,18H,1,14-15H2,2-3H3,(H,23,24)/t18-,22-/m1/s1.
What are the key properties of cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide?
cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide has a molecular weight of 399.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 59009647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).