6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C18H19N9O4S2 — CID 140880924

IUPAC6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILES[C-]#[N+]C1(c2ccc(-c3ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c3-c3nn[nH]n3)cn2)CNC1
InChIInChI=1S/C18H19N9O4S2/c1-21-18(9-22-10-18)14-5-2-11(8-23-14)12-3-4-13(32(28,29)7-6-19)16(33(20,30)31)15(12)17-24-26-27-25-17/h2-5,8,22H,6-7,9-10,19H2,(H2,20,30,31)(H,24,25,26,27)
InChIKeyZRAPZSDHMYWAKJ-UHFFFAOYSA-N
MW489.54 g/mol
LogP-0.97
Rot. Bonds7

About 6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 140880924) has the molecular formula C18H19N9O4S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID140880924
Molecular FormulaC18H19N9O4S2
Molecular Weight489.54 g/mol
Exact Mass489.10
IUPAC Name6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILES[C-]#[N+]C1(c2ccc(-c3ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c3-c3nn[nH]n3)cn2)CNC1
InChIInChI=1S/C18H19N9O4S2/c1-21-18(9-22-10-18)14-5-2-11(8-23-14)12-3-4-13(32(28,29)7-6-19)16(33(20,30)31)15(12)17-24-26-27-25-17/h2-5,8,22H,6-7,9-10,19H2,(H2,20,30,31)(H,24,25,26,27)
InChIKeyZRAPZSDHMYWAKJ-UHFFFAOYSA-N
XLogP-0.97
TPSA204.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-(2-aminoethylsulfonyl)-3-(2-oxo-1H-pyrimidin-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149948
6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150185
2-amino-N-(2-aminoethyl)-5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]pyridine-3-carboxamide
CID 135149712
6-(2-aminoethylsulfonyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150221
2-amino-N-[3-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]acetamide
CID 135150032
3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135311532
4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310764
6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150135
6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135165664
6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane
CID 145214723
2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid
CID 135149889
3-(6-amino-3-pyridinyl)-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266264

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 140880924) is 6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is [C-]#[N+]C1(c2ccc(-c3ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c3-c3nn[nH]n3)cn2)CNC1.
What is the InChIKey of 6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is ZRAPZSDHMYWAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N9O4S2/c1-21-18(9-22-10-18)14-5-2-11(8-23-14)12-3-4-13(32(28,29)7-6-19)16(33(20,30)31)15(12)17-24-26-27-25-17/h2-5,8,22H,6-7,9-10,19H2,(H2,20,30,31)(H,24,25,26,27).
What are the key properties of 6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 489.54 g/mol, XLogP of -0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 140880924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).