trans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate

C22H21NO4S — CID 3247378

IUPACtrans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C22H21NO4S/c1-27-22(24)20-14-19(20)21(16-8-3-2-4-9-16)23-28(25,26)18-12-11-15-7-5-6-10-17(15)13-18/h2-13,19-21,23H,14H2,1H3/t19-,20-,21+/m0/s1
InChIKeyOWDIHOQHCDPEGA-PCCBWWKXSA-N
MW395.48 g/mol
LogP3.67
Rot. Bonds6

About trans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate (PubChem CID 3247378) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate
PubChem CID3247378
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nametrans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C22H21NO4S/c1-27-22(24)20-14-19(20)21(16-8-3-2-4-9-16)23-28(25,26)18-12-11-15-7-5-6-10-17(15)13-18/h2-13,19-21,23H,14H2,1H3/t19-,20-,21+/m0/s1
InChIKeyOWDIHOQHCDPEGA-PCCBWWKXSA-N
XLogP3.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.67
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)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate (CID 3247378) is trans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of trans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate?
The InChIKey is OWDIHOQHCDPEGA-PCCBWWKXSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-27-22(24)20-14-19(20)21(16-8-3-2-4-9-16)23-28(25,26)18-12-11-15-7-5-6-10-17(15)13-18/h2-13,19-21,23H,14H2,1H3/t19-,20-,21+/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-[(S)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 3.67, 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)-(naphthalen-2-ylsulfonylamino)-phenylmethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 3247378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).