5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide

C16H18N8O5S2 — CID 135150147

IUPAC5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
InChIInChI=1S/C16H18N8O5S2/c1-19-16(25)11-4-2-9(8-20-11)10-3-5-12(30(26,27)7-6-17)14(31(18,28)29)13(10)15-21-23-24-22-15/h2-5,8H,6-7,17H2,1H3,(H,19,25)(H2,18,28,29)(H,21,22,23,24)
InChIKeyCTRVOYZZYFJLCL-UHFFFAOYSA-N
MW466.51 g/mol
LogP-1.33
Rot. Bonds7

About 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide

5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide (PubChem CID 135150147) has the molecular formula C16H18N8O5S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide
PubChem CID135150147
Molecular FormulaC16H18N8O5S2
Molecular Weight466.51 g/mol
Exact Mass466.08
IUPAC Name5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
InChIInChI=1S/C16H18N8O5S2/c1-19-16(25)11-4-2-9(8-20-11)10-3-5-12(30(26,27)7-6-17)14(31(18,28)29)13(10)15-21-23-24-22-15/h2-5,8H,6-7,17H2,1H3,(H,19,25)(H2,18,28,29)(H,21,22,23,24)
InChIKeyCTRVOYZZYFJLCL-UHFFFAOYSA-N
XLogP-1.33
TPSA216.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide (CID 135150147) is 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.
What is the InChIKey of 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide?
The InChIKey is CTRVOYZZYFJLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O5S2/c1-19-16(25)11-4-2-9(8-20-11)10-3-5-12(30(26,27)7-6-17)14(31(18,28)29)13(10)15-21-23-24-22-15/h2-5,8H,6-7,17H2,1H3,(H,19,25)(H2,18,28,29)(H,21,22,23,24).
What are the key properties of 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide?
5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide has a molecular weight of 466.51 g/mol, XLogP of -1.33, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 135150147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).