(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide

C24H27N3O5S — CID 59665686

IUPAC(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCNC1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H27N3O5S/c1-2-19-14-24(19,26-22(28)18-11-12-25-15-18)23(29)27-33(30,31)21-10-6-9-20(13-21)32-16-17-7-4-3-5-8-17/h2-10,13,18-19,25H,1,11-12,14-16H2,(H,26,28)(H,27,29)/t18-,19+,24+/m0/s1
InChIKeyVKZVHRCKCZVDSJ-XLNZFTOWSA-N
MW469.56 g/mol
LogP1.74
Rot. Bonds9

About (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide

(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide (PubChem CID 59665686) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide
PubChem CID59665686
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCNC1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H27N3O5S/c1-2-19-14-24(19,26-22(28)18-11-12-25-15-18)23(29)27-33(30,31)21-10-6-9-20(13-21)32-16-17-7-4-3-5-8-17/h2-10,13,18-19,25H,1,11-12,14-16H2,(H,26,28)(H,27,29)/t18-,19+,24+/m0/s1
InChIKeyVKZVHRCKCZVDSJ-XLNZFTOWSA-N
XLogP1.74
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide (CID 59665686) is (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCNC1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide?
The InChIKey is VKZVHRCKCZVDSJ-XLNZFTOWSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-2-19-14-24(19,26-22(28)18-11-12-25-15-18)23(29)27-33(30,31)21-10-6-9-20(13-21)32-16-17-7-4-3-5-8-17/h2-10,13,18-19,25H,1,11-12,14-16H2,(H,26,28)(H,27,29)/t18-,19+,24+/m0/s1.
What are the key properties of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide?
(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 59665686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).