trans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate

C24H23NO4S — CID 3247367

IUPACtrans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C24H23NO4S/c1-29-24(26)22-16-21(22)23(19-10-6-3-7-11-19)25-30(27,28)20-14-12-18(13-15-20)17-8-4-2-5-9-17/h2-15,21-23,25H,16H2,1H3/t21-,22-,23+/m0/s1
InChIKeyGEWBGEMWHVXRLS-RJGXRXQPSA-N
MW421.52 g/mol
LogP4.18
Rot. Bonds7

About trans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate (PubChem CID 3247367) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate
PubChem CID3247367
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Nametrans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C24H23NO4S/c1-29-24(26)22-16-21(22)23(19-10-6-3-7-11-19)25-30(27,28)20-14-12-18(13-15-20)17-8-4-2-5-9-17/h2-15,21-23,25H,16H2,1H3/t21-,22-,23+/m0/s1
InChIKeyGEWBGEMWHVXRLS-RJGXRXQPSA-N
XLogP4.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.18
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)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate (CID 3247367) is trans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of trans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate?
The InChIKey is GEWBGEMWHVXRLS-RJGXRXQPSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-29-24(26)22-16-21(22)23(19-10-6-3-7-11-19)25-30(27,28)20-14-12-18(13-15-20)17-8-4-2-5-9-17/h2-15,21-23,25H,16H2,1H3/t21-,22-,23+/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-[(S)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 4.18, 7 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)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 3247367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).