6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C17H17N7O5S2 — CID 135150185

IUPAC6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCS(=O)(=O)c1ccc(-c2ccc3c(c2)C(=O)NC3)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H17N7O5S2/c18-5-6-30(26,27)13-4-3-11(9-1-2-10-8-20-17(25)12(10)7-9)14(15(13)31(19,28)29)16-21-23-24-22-16/h1-4,7H,5-6,8,18H2,(H,20,25)(H2,19,28,29)(H,21,22,23,24)
InChIKeyYEMQEJOOVDOKCJ-UHFFFAOYSA-N
MW463.50 g/mol
LogP-0.84
Rot. Bonds6

About 6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135150185) has the molecular formula C17H17N7O5S2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135150185
Molecular FormulaC17H17N7O5S2
Molecular Weight463.50 g/mol
Exact Mass463.07
IUPAC Name6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCS(=O)(=O)c1ccc(-c2ccc3c(c2)C(=O)NC3)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H17N7O5S2/c18-5-6-30(26,27)13-4-3-11(9-1-2-10-8-20-17(25)12(10)7-9)14(15(13)31(19,28)29)16-21-23-24-22-16/h1-4,7H,5-6,8,18H2,(H,20,25)(H2,19,28,29)(H,21,22,23,24)
InChIKeyYEMQEJOOVDOKCJ-UHFFFAOYSA-N
XLogP-0.84
TPSA203.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

6-(2-aminoethylsulfonyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150221
2-[4-(1-oxo-2,3-dihydroisoindol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylethylazanium;2,2,2-trifluoroacetate
CID 135150306
6-(2-aminoethylsulfonyl)-3-(2-oxo-1H-pyrimidin-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149948
2-amino-N-[3-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]acetamide
CID 135150032
6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 140880924
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-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135165664
4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311300
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118265996
1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(2-amino-4-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310773
1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311115
2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid
CID 135149889

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135150185) is 6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is NCCS(=O)(=O)c1ccc(-c2ccc3c(c2)C(=O)NC3)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is YEMQEJOOVDOKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O5S2/c18-5-6-30(26,27)13-4-3-11(9-1-2-10-8-20-17(25)12(10)7-9)14(15(13)31(19,28)29)16-21-23-24-22-16/h1-4,7H,5-6,8,18H2,(H,20,25)(H2,19,28,29)(H,21,22,23,24).
What are the key properties of 6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 463.50 g/mol, XLogP of -0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfonyl)-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135150185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).