[(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate

C18H25N5O5S — CID 71475268

IUPAC[(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O[C@H]1O[C@H]1CCS(=O)(=O)c1nnnn1-c1ccccc1)C(C)C
InChIInChI=1S/C18H25N5O5S/c1-12(2)22(13(3)4)18(24)28-16-15(27-16)10-11-29(25,26)17-19-20-21-23(17)14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyZEMVIOXTQMQKNQ-JKSUJKDBSA-N
MW423.50 g/mol
LogP1.81
Rot. Bonds8

About [(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate

[(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 71475268) has the molecular formula C18H25N5O5S and a molecular weight of 423.50 g/mol. Its IUPAC name is [(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate
PubChem CID71475268
Molecular FormulaC18H25N5O5S
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC Name[(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O[C@H]1O[C@H]1CCS(=O)(=O)c1nnnn1-c1ccccc1)C(C)C
InChIInChI=1S/C18H25N5O5S/c1-12(2)22(13(3)4)18(24)28-16-15(27-16)10-11-29(25,26)17-19-20-21-23(17)14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyZEMVIOXTQMQKNQ-JKSUJKDBSA-N
XLogP1.81
TPSA119.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70566042
5-[(2S)-2-methylbutyl]sulfonyl-1-phenyltetrazole
CID 10707883
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfonylbutan-2-one
CID 50992481
3-(1-phenyltetrazol-5-yl)sulfonylpropanenitrile
CID 3242053
2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
CID 56602336
tert-butyl (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-17-(1-phenyltetrazol-5-yl)sulfonylheptadecanoate
CID 101262862
5-(3-nitropropylsulfonyl)-1-phenyltetrazole
CID 72722820
5-[2-(4-fluorophenyl)ethylsulfonyl]-1-phenyltetrazole
CID 56965739
2-[2-methyl-3-(1-phenyltetrazol-5-yl)sulfonylpropyl]pyrrolidine-1-carboxamide
CID 162445787
5-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]-1-phenyltetrazole
CID 46869109
[(2S,3S,4S,5S)-4-acetyloxy-2-methyl-5-[(1-phenyltetrazol-5-yl)sulfonylmethyl]oxolan-3-yl] 4-nitrobenzoate
CID 25228063

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate (CID 71475268) is [(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)O[C@H]1O[C@H]1CCS(=O)(=O)c1nnnn1-c1ccccc1)C(C)C.
What is the InChIKey of [(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is ZEMVIOXTQMQKNQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25N5O5S/c1-12(2)22(13(3)4)18(24)28-16-15(27-16)10-11-29(25,26)17-19-20-21-23(17)14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of [(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate?
[(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 423.50 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[2-(1-phenyltetrazol-5-yl)sulfonylethyl]oxiran-2-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 71475268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).