trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate

C18H19NO4S — CID 3247349

IUPACtrans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-23-18(20)16-12-15(16)17(13-8-4-2-5-9-13)19-24(21,22)14-10-6-3-7-11-14/h2-11,15-17,19H,12H2,1H3/t15-,16-,17+/m0/s1
InChIKeyHBQQSGHIYIJHBG-YESZJQIVSA-N
MW345.42 g/mol
LogP2.52
Rot. Bonds6

About trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate (PubChem CID 3247349) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate
PubChem CID3247349
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Nametrans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-23-18(20)16-12-15(16)17(13-8-4-2-5-9-13)19-24(21,22)14-10-6-3-7-11-14/h2-11,15-17,19H,12H2,1H3/t15-,16-,17+/m0/s1
InChIKeyHBQQSGHIYIJHBG-YESZJQIVSA-N
XLogP2.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate (CID 3247349) is trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate?
The InChIKey is HBQQSGHIYIJHBG-YESZJQIVSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-23-18(20)16-12-15(16)17(13-8-4-2-5-9-13)19-24(21,22)14-10-6-3-7-11-14/h2-11,15-17,19H,12H2,1H3/t15-,16-,17+/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 3247349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).