6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C18H20N8O5S2 — CID 135165664

IUPAC6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c2-c2nn[nH]n2)c2nc(C)[nH]c12
InChIInChI=1S/C18H20N8O5S2/c1-9-21-15-11(3-5-12(31-2)16(15)22-9)10-4-6-13(32(27,28)8-7-19)17(33(20,29)30)14(10)18-23-25-26-24-18/h3-6H,7-8,19H2,1-2H3,(H,21,22)(H2,20,29,30)(H,23,24,25,26)
InChIKeyXCPWOCIVZQMQOK-UHFFFAOYSA-N
MW492.54 g/mol
LogP0.11
Rot. Bonds7

About 6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135165664) has the molecular formula C18H20N8O5S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135165664
Molecular FormulaC18H20N8O5S2
Molecular Weight492.54 g/mol
Exact Mass492.10
IUPAC Name6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c2-c2nn[nH]n2)c2nc(C)[nH]c12
InChIInChI=1S/C18H20N8O5S2/c1-9-21-15-11(3-5-12(31-2)16(15)22-9)10-4-6-13(32(27,28)8-7-19)17(33(20,29)30)14(10)18-23-25-26-24-18/h3-6H,7-8,19H2,1-2H3,(H,21,22)(H2,20,29,30)(H,23,24,25,26)
InChIKeyXCPWOCIVZQMQOK-UHFFFAOYSA-N
XLogP0.11
TPSA212.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135165664) is 6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is COc1ccc(-c2ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c2-c2nn[nH]n2)c2nc(C)[nH]c12.
What is the InChIKey of 6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is XCPWOCIVZQMQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O5S2/c1-9-21-15-11(3-5-12(31-2)16(15)22-9)10-4-6-13(32(27,28)8-7-19)17(33(20,29)30)14(10)18-23-25-26-24-18/h3-6H,7-8,19H2,1-2H3,(H,21,22)(H2,20,29,30)(H,23,24,25,26).
What are the key properties of 6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 492.54 g/mol, XLogP of 0.11, 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-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135165664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).