ethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate

C23H36N2O5S2 — CID 101263026

IUPACethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H]1CCCCC/C1=C\S(=O)(=NC)c1ccccc1
InChIInChI=1S/C23H36N2O5S2/c1-6-30-22(26)21(25-32(28,29)23(2,3)4)20-16-12-7-9-13-18(20)17-31(27,24-5)19-14-10-8-11-15-19/h8,10-11,14-15,17,20-21,25H,6-7,9,12-13,16H2,1-5H3/b18-17+/t20-,21+,31?/m1/s1
InChIKeyVQFUTPKZTVJRIA-LXZDGHHRSA-N
MW484.68 g/mol
LogP4.26
Rot. Bonds7

About ethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate

ethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate (PubChem CID 101263026) has the molecular formula C23H36N2O5S2 and a molecular weight of 484.68 g/mol. Its IUPAC name is ethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate
PubChem CID101263026
Molecular FormulaC23H36N2O5S2
Molecular Weight484.68 g/mol
Exact Mass484.21
IUPAC Nameethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H]1CCCCC/C1=C\S(=O)(=NC)c1ccccc1
InChIInChI=1S/C23H36N2O5S2/c1-6-30-22(26)21(25-32(28,29)23(2,3)4)20-16-12-7-9-13-18(20)17-31(27,24-5)19-14-10-8-11-15-19/h8,10-11,14-15,17,20-21,25H,6-7,9,12-13,16H2,1-5H3/b18-17+/t20-,21+,31?/m1/s1
InChIKeyVQFUTPKZTVJRIA-LXZDGHHRSA-N
XLogP4.26
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-[(1R,2Z)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cyclohexyl]propan-1-ol
CID 10852270
ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate
CID 25042439
ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate
CID 134935461
methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate
CID 68717288
2-(tert-butylsulfonylamino)-2-cyclohexylacetic acid
CID 63688223
ethyl (2S)-2-hydroxy-2-[(2Z)-2-phenylmethoxycarbonyliminocyclohexyl]acetate
CID 11267606
ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate
CID 15974561
ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate
CID 11349548
ethyl 2-(2-oxocyclopentyl)-2-(phenylmethoxycarbonylamino)acetate
CID 162397266
[(2Z)-2-(ethoxymethylidene)cyclopentyl]sulfonylbenzene
CID 134999007
ethyl (2S)-2-(2-benzoylhydrazinyl)-2-cyclohexylacetate
CID 142714255
diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate
CID 16681484

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate?
The IUPAC name of ethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate (CID 101263026) is ethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate.
What is the SMILES notation for ethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate?
The canonical SMILES for ethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate is CCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H]1CCCCC/C1=C\S(=O)(=NC)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate?
The InChIKey is VQFUTPKZTVJRIA-LXZDGHHRSA-N. The full InChI is InChI=1S/C23H36N2O5S2/c1-6-30-22(26)21(25-32(28,29)23(2,3)4)20-16-12-7-9-13-18(20)17-31(27,24-5)19-14-10-8-11-15-19/h8,10-11,14-15,17,20-21,25H,6-7,9,12-13,16H2,1-5H3/b18-17+/t20-,21+,31?/m1/s1.
What are the key properties of ethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate?
ethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate has a molecular weight of 484.68 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(tert-butylsulfonylamino)-2-[(1R,2E)-2-[(N-methyl-S-phenylsulfonimidoyl)methylidene]cycloheptyl]acetate is sourced from PubChem (CID 101263026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).