N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide

C13H14N8O5S — CID 153294752

IUPACN-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nnnn2CNc2nonc2C(=O)CO)c1
InChIInChI=1S/C13H14N8O5S/c1-27(24,25)18-9-4-2-3-8(5-9)13-15-19-20-21(13)7-14-12-11(10(23)6-22)16-26-17-12/h2-5,18,22H,6-7H2,1H3,(H,14,17)
InChIKeyDOULFNKPCXKULR-UHFFFAOYSA-N
MW394.37 g/mol
LogP-0.66
Rot. Bonds8

About N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide

N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 153294752) has the molecular formula C13H14N8O5S and a molecular weight of 394.37 g/mol. Its IUPAC name is N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide
PubChem CID153294752
Molecular FormulaC13H14N8O5S
Molecular Weight394.37 g/mol
Exact Mass394.08
IUPAC NameN-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nnnn2CNc2nonc2C(=O)CO)c1
InChIInChI=1S/C13H14N8O5S/c1-27(24,25)18-9-4-2-3-8(5-9)13-15-19-20-21(13)7-14-12-11(10(23)6-22)16-26-17-12/h2-5,18,22H,6-7H2,1H3,(H,14,17)
InChIKeyDOULFNKPCXKULR-UHFFFAOYSA-N
XLogP-0.66
TPSA178.02 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.37
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

methyl 4-[[5-(3-hydroxyphenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylate
CID 154930013
4-[[5-(4-fluorophenyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
CID 153294751
2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid
CID 66043770
4-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]-1,2,5-oxadiazole-3-carboxamide
CID 62688500
1-bromo-N-[3-(1-methyltetrazol-5-yl)phenyl]methanesulfonamide
CID 83092605
5-[3-(1-ethyltetrazol-5-yl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119137389
3-[5-(3-fluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 113308371
4-[[5-(4-phenylbutyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
CID 153294739
4-[[5-(phenylmethoxymethyl)tetrazol-1-yl]methylamino]-1,2,5-oxadiazole-3-carboxylic acid
CID 148607463
2,3,4-trifluoro-N-[3-(1-methyltetrazol-5-yl)phenyl]benzenesulfonamide
CID 25419429
N,N-dimethyl-2-(5-phenyltetrazol-1-yl)acetamide
CID 9419682
1-amino-N-[3-(1-ethyltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 119330027

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide (CID 153294752) is N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2nnnn2CNc2nonc2C(=O)CO)c1.
What is the InChIKey of N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is DOULFNKPCXKULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O5S/c1-27(24,25)18-9-4-2-3-8(5-9)13-15-19-20-21(13)7-14-12-11(10(23)6-22)16-26-17-12/h2-5,18,22H,6-7H2,1H3,(H,14,17).
What are the key properties of N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 394.37 g/mol, XLogP of -0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 153294752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).