cyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate

C17H15N7O5S — CID 137499964

IUPACcyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate
SMILESCOc1ccc(Cn2nnc(-c3ccc(S(=O)(=O)NC(=O)OCC#N)cc3)n2)cn1
InChIInChI=1S/C17H15N7O5S/c1-28-15-7-2-12(10-19-15)11-24-21-16(20-23-24)13-3-5-14(6-4-13)30(26,27)22-17(25)29-9-8-18/h2-7,10H,9,11H2,1H3,(H,22,25)
InChIKeyJNLHOCIEUJTTSP-UHFFFAOYSA-N
MW429.42 g/mol
LogP0.73
Rot. Bonds7

About cyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate

cyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate (PubChem CID 137499964) has the molecular formula C17H15N7O5S and a molecular weight of 429.42 g/mol. Its IUPAC name is cyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namecyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate
PubChem CID137499964
Molecular FormulaC17H15N7O5S
Molecular Weight429.42 g/mol
Exact Mass429.09
IUPAC Namecyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate
SMILESCOc1ccc(Cn2nnc(-c3ccc(S(=O)(=O)NC(=O)OCC#N)cc3)n2)cn1
InChIInChI=1S/C17H15N7O5S/c1-28-15-7-2-12(10-19-15)11-24-21-16(20-23-24)13-3-5-14(6-4-13)30(26,27)22-17(25)29-9-8-18/h2-7,10H,9,11H2,1H3,(H,22,25)
InChIKeyJNLHOCIEUJTTSP-UHFFFAOYSA-N
XLogP0.73
TPSA161.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[2-[(4-ethylphenyl)methyl]tetrazol-5-yl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 137499872
ethyl 2-[[4-[2-[(5-methylpyrazin-2-yl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]acetate
CID 137499982
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672
ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
CID 110453940
N-[(4-methoxyphenyl)methyl]-4-[2-[(4-methylsulfonylphenyl)methyl]tetrazol-5-yl]pyridine-2-carboxamide
CID 68981244
4-[[5-(4-aminophenyl)tetrazol-2-yl]methyl]-N-hydroxybenzamide
CID 135357638
N-[(6-methoxy-3-pyridinyl)methyl]-4-(methylamino)benzenesulfonamide
CID 62989325
[4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride
CID 19976980
3,5-dimethoxy-4-methyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 46652930
2-[5-[4-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]phenyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 1448588
5-cyano-N-[(6-methoxy-3-pyridinyl)methyl]thiophene-2-sulfonamide
CID 106268154
6-hydrazinyl-N-[(6-methoxy-3-pyridinyl)methyl]pyridine-3-sulfonamide
CID 62990289

Frequently Asked Questions

What is the IUPAC name of cyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate?
The IUPAC name of cyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate (CID 137499964) is cyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate.
What is the SMILES notation for cyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate?
The canonical SMILES for cyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate is COc1ccc(Cn2nnc(-c3ccc(S(=O)(=O)NC(=O)OCC#N)cc3)n2)cn1.
What is the InChIKey of cyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate?
The InChIKey is JNLHOCIEUJTTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O5S/c1-28-15-7-2-12(10-19-15)11-24-21-16(20-23-24)13-3-5-14(6-4-13)30(26,27)22-17(25)29-9-8-18/h2-7,10H,9,11H2,1H3,(H,22,25).
What are the key properties of cyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate?
cyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate has a molecular weight of 429.42 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl N-[4-[2-[(6-methoxy-3-pyridinyl)methyl]tetrazol-5-yl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 137499964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).