trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C14H18N2O5S — CID 8020391

IUPACtrans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1C[C@H]1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H18N2O5S/c1-8-7-12(8)14(18)21-9(2)13(17)16-10-3-5-11(6-4-10)22(15,19)20/h3-6,8-9,12H,7H2,1-2H3,(H,16,17)(H2,15,19,20)/t8-,9+,12-/m1/s1
InChIKeyLTZMPUBVBZQURI-VDDIYKPWSA-N
MW326.37 g/mol
LogP0.86
Rot. Bonds5

About trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 8020391) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID8020391
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Nametrans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1C[C@H]1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H18N2O5S/c1-8-7-12(8)14(18)21-9(2)13(17)16-10-3-5-11(6-4-10)22(15,19)20/h3-6,8-9,12H,7H2,1-2H3,(H,16,17)(H2,15,19,20)/t8-,9+,12-/m1/s1
InChIKeyLTZMPUBVBZQURI-VDDIYKPWSA-N
XLogP0.86
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020319
trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 26769254
trans-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020497
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-butylcyclohexane-1-carboxylate
CID 16543429
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-methoxyacetate
CID 42970369
trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776677
cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7777788
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pentanoate
CID 7790407
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2R)-2-phenoxypropanoate
CID 7833590
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pyridine-4-carboxylate
CID 7783819
trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776691
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 124738300

Frequently Asked Questions

What is the IUPAC name of trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 8020391) is trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C[C@H](OC(=O)[C@@H]1C[C@H]1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is LTZMPUBVBZQURI-VDDIYKPWSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-8-7-12(8)14(18)21-9(2)13(17)16-10-3-5-11(6-4-10)22(15,19)20/h3-6,8-9,12H,7H2,1-2H3,(H,16,17)(H2,15,19,20)/t8-,9+,12-/m1/s1.
What are the key properties of trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 326.37 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8020391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).